Datasets:
prompt stringlengths 703 2.4k | completion stringclasses 2
values | split stringclasses 1
value | query_record_id stringlengths 64 64 | retrieval_record_id stringlengths 64 64 | query_smiles stringlengths 1 1.05k | retrieval_smiles stringlengths 1 1.05k | canonical_endpoint_key stringclasses 286
values | assay_concept stringclasses 5
values | pair_id stringlengths 64 64 | query_source_record_id stringlengths 1 7 | retrieval_source_record_id stringlengths 1 7 | query_input_sha256 stringlengths 64 64 | retrieval_input_sha256 stringlengths 64 64 | target_distribution dict | metadata dict | distance float64 0 85.4 | target_z float64 -3,133,472.81 3.21 | target_a float64 0 0.96 | target_b float64 0.04 1 | calibration_distance_p05 float64 0 0.12 | calibration_distance_p95 float64 0 5.91 | binary_label int64 | is_decisive bool 2
classes | ranking_query_id stringclasses 0
values | ranking_member_index int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CC(C)NC[C@H](O)C... | (B) | train | 859ab7d972e199b8faecac5fa3d68517ff392c8b3b15f479548ab161d1f06ada | 6a9595f1a9aa39d5cd917820bdccb37be56f0bfc330c4287606948940fbf07e5 | CC(=O)O | CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1 | ["fa","intestinal_effective_permeability","cm/s","single-pass perfusion","rat"] | Fa | e5e80941654cb5aeefa0adb5f9f8a7097811e4d0bfe22636522fdc4ea13d209c | ext_26 | ext_24 | 075d94ce0361133050ec7baf6b3965993c7e7a2f19fd9052ba03558063566be1 | 442c419820be072047f4d19c6fde0f7af0ef8e17060352a4e020946f57c78a20 | {
"transfer": 0.003764970568705142,
"nontransfer": 0.9962350294312948
} | {
"soft_targets": {
"(A)": 0.003764970568705142,
"(B)": 0.9962350294312948
},
"groups": {
"assay_concept": "Fa"
},
"target_z": -5.57824315892755
} | 3.811487 | -5.578243 | 0.003765 | 0.996235 | 0.083495 | 2.659408 | null | true | null | null |
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>COc1cc(-c2oc3cc(... | (B) | train | 859ab7d972e199b8faecac5fa3d68517ff392c8b3b15f479548ab161d1f06ada | c3c870ed12dc33a063b3cc12b0bae2927a42301522c60a92c2cf35cb240486a0 | CC(=O)O | COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O | ["fa","intestinal_effective_permeability","cm/s","single-pass perfusion","rat"] | Fa | 05f3962b2d7b4a2658952e3fd183296f0de9251e3803a187587d8629370ac18b | ext_26 | ext_8 | 075d94ce0361133050ec7baf6b3965993c7e7a2f19fd9052ba03558063566be1 | 65752124cc467e3b7976678dc654c07f0e3d715f3ad4ab771be119d87cf85ee0 | {
"transfer": 0.016166581894274785,
"nontransfer": 0.9838334181057252
} | {
"soft_targets": {
"(A)": 0.016166581894274785,
"(B)": 0.9838334181057252
},
"groups": {
"assay_concept": "Fa"
},
"target_z": -4.108510326569556
} | 3.168597 | -4.10851 | 0.016167 | 0.983833 | 0.083495 | 2.659408 | null | true | null | null |
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>COC1=CC(=O)C[C@@... | (B) | train | 859ab7d972e199b8faecac5fa3d68517ff392c8b3b15f479548ab161d1f06ada | 94cd60b2e1581ad23f4304299e4c9db68f6374bfdaba6823da0af38888bece6e | CC(=O)O | COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O | ["fa","intestinal_effective_permeability","cm/s","single-pass perfusion","rat"] | Fa | 8bc01304f22cf3cf2da754456d6d59e210c64d5dafa670b109fb3e63a700fc81 | ext_26 | ext_34 | 075d94ce0361133050ec7baf6b3965993c7e7a2f19fd9052ba03558063566be1 | d2fb1d44284ec323850b76e7e4cc53891c1ab6cedc7212c093ea67c78ee4a206 | {
"transfer": 0.09507145551299712,
"nontransfer": 0.9049285444870029
} | {
"soft_targets": {
"(A)": 0.09507145551299712,
"(B)": 0.9049285444870029
},
"groups": {
"assay_concept": "Fa"
},
"target_z": -2.2532272120525536
} | 2.357058 | -2.253227 | 0.095071 | 0.904929 | 0.083495 | 2.659408 | null | true | null | null |
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>COCCc1ccc(OCC(O)... | (A) | train | 859ab7d972e199b8faecac5fa3d68517ff392c8b3b15f479548ab161d1f06ada | c431f92cf433696ce279795e48c40df0d44eaa4c250893530b7758eb515c67c2 | CC(=O)O | COCCc1ccc(OCC(O)CNC(C)C)cc1 | ["fa","intestinal_effective_permeability","cm/s","single-pass perfusion","rat"] | Fa | e9539891c2fa4efcb275ee9df50b30cb3e290fb995eb5d4286f5dbc1375b3684 | ext_26 | ext_26 | 075d94ce0361133050ec7baf6b3965993c7e7a2f19fd9052ba03558063566be1 | dbf995dd5d608178cc821e0c06f74284a26b3657f2855970911391a40fba7b1f | {
"transfer": 0.7376706769586341,
"nontransfer": 0.2623293230413659
} | {
"soft_targets": {
"(A)": 0.7376706769586341,
"(B)": 0.2623293230413659
},
"groups": {
"assay_concept": "Fa"
},
"target_z": 1.033896815199933
} | 0.919204 | 1.033897 | 0.737671 | 0.262329 | 0.083495 | 2.659408 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (B) | train | 30dc5c786251c7e5732438ac228781b1cf3017e4797d83ad5914b570ab688806 | d845c59702ab504784e5502be7cb4571965c2ceaa6d06d65ad1aa91c7fe3d782 | C[C@H](N)[C@@H](O)c1ccccc1 | CN(C)CCc1ccc(O)cc1 | ["fg","uptake_or_absorptive_transport","cm/s","caco_2","__unknown__"] | Fg | ed0da484ccd8c5482c146e86266d14236fbb009053fd36738254289c2deb411f | ext_24 | ext_8 | 05b75032147c9c866fb2bfc2e2e9082b77d3b44f3db7c62e5e74b5e3cec655b7 | 3e3ee8d010ec05ae383d9c38abc41a6c2dda31f6d102e2334908a09a9de8f300 | {
"transfer": 0.00010637655429940507,
"nontransfer": 0.9998936234457005
} | {
"soft_targets": {
"(A)": 0.00010637655429940507,
"(B)": 0.9998936234457005
},
"groups": {
"assay_concept": "Fg"
},
"target_z": -9.148418977454526
} | 5.665681 | -9.148419 | 0.000106 | 0.999894 | 0.025612 | 2.772165 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | 30dc5c786251c7e5732438ac228781b1cf3017e4797d83ad5914b570ab688806 | de07884a1b6778c3c8a40e0a1d962bd52c657ce06ee8ab9377c35b8d4037d43b | C[C@H](N)[C@@H](O)c1ccccc1 | Cn1c(N)nc2ncc(-c3ccccc3)cc21 | ["fg","uptake_or_absorptive_transport","cm/s","caco_2","__unknown__"] | Fg | 4dd76d756981710cf281ffdf6fb64c0a36cdd00d539160b5643593a86ead0338 | ext_24 | ext_10 | 05b75032147c9c866fb2bfc2e2e9082b77d3b44f3db7c62e5e74b5e3cec655b7 | 141ab423147971b1aa4b39b4b9d2233057024e6a6485bc2c56eed1a4237a3388 | {
"transfer": 0.874241021671005,
"nontransfer": 0.12575897832899496
} | {
"soft_targets": {
"(A)": 0.874241021671005,
"(B)": 0.12575897832899496
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 1.9389889014670652
} | 0.49455 | 1.938989 | 0.874241 | 0.125759 | 0.025612 | 2.772165 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | 30dc5c786251c7e5732438ac228781b1cf3017e4797d83ad5914b570ab688806 | e005fa7d3029f28116b1de3211b23a7a455abdf08ddc6c224f5507dee579798d | C[C@H](N)[C@@H](O)c1ccccc1 | CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN | ["fg","uptake_or_absorptive_transport","cm/s","caco_2","__unknown__"] | Fg | 31d6281863129416d6f8ed97fdb3ea9ef80a90a05620f7b284b3719b9708177b | ext_24 | ext_19 | 05b75032147c9c866fb2bfc2e2e9082b77d3b44f3db7c62e5e74b5e3cec655b7 | 1d791db03bda391cfc4a09059989793d0c14c4c63d6304032a6c7496d034dd6b | {
"transfer": 0.9114308484094709,
"nontransfer": 0.08856915159052914
} | {
"soft_targets": {
"(A)": 0.9114308484094709,
"(B)": 0.08856915159052914
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 2.331232104730801
} | 0.311609 | 2.331232 | 0.911431 | 0.088569 | 0.025612 | 2.772165 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | 30dc5c786251c7e5732438ac228781b1cf3017e4797d83ad5914b570ab688806 | 99fa65e95b6474b0d2cebeddec117601f6a9e7d1c1813657cb3cdd0bcc7c5085 | C[C@H](N)[C@@H](O)c1ccccc1 | C[C@H](N)C(=O)c1ccccc1 | ["fg","uptake_or_absorptive_transport","cm/s","caco_2","__unknown__"] | Fg | 306b68af79c9d14002f7b05c1784a05c4b8c823d0628ab0af4765fff4b5e470b | ext_24 | ext_20 | 05b75032147c9c866fb2bfc2e2e9082b77d3b44f3db7c62e5e74b5e3cec655b7 | d74793d7c41d3ef1cd7e10437ff574710872b8d66b5fcabe4b55bc7709d3c683 | {
"transfer": 0.9390744768054692,
"nontransfer": 0.06092552319453082
} | {
"soft_targets": {
"(A)": 0.9390744768054692,
"(B)": 0.06092552319453082
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 2.735242604092448
} | 0.12318 | 2.735243 | 0.939074 | 0.060926 | 0.025612 | 2.772165 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (B) | train | 04c6282d555bb8708ddba114736f68b4c8c3fe86c12679df410d19b7c64ede5c | a183b2980f0e74c7c976f23178ce1c4b079a47f6ac369efa707a810da632a041 | CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | CCCO | ["fh","cyp_metabolism","/min","recombinant enzyme","human gene"] | Fh | a074b08f0d0236e9d885a1ea31f66c75010472ff24904a6f13516f28dd7c20af | ext_25 | ext_55 | 004d3cfb1350d3dc776633294dcda916caf651738a63286b9b79e453cf889a95 | db49ca52f2ff3f7822a9d253e0f97514f27c9048ad1367a85798b215fa532632 | {
"transfer": 0.02991986518692117,
"nontransfer": 0.9700801348130789
} | {
"soft_targets": {
"(A)": 0.02991986518692117,
"(B)": 0.9700801348130789
},
"groups": {
"assay_concept": "Fh"
},
"target_z": -3.4788560339831
} | 4.107397 | -3.478856 | 0.02992 | 0.97008 | 0.001544 | 3.76579 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | 04c6282d555bb8708ddba114736f68b4c8c3fe86c12679df410d19b7c64ede5c | f127ffc6084e5ecaf5bc6a228971b3526ed2768df10c21654cd2e79609124097 | CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 | ["fh","cyp_metabolism","/min","recombinant enzyme","human gene"] | Fh | 8d8b0343d23f1b9396b3334b6a8a7941e589b18360d267bdd5acf07fa97f3079 | ext_25 | ext_54 | 004d3cfb1350d3dc776633294dcda916caf651738a63286b9b79e453cf889a95 | 64ddeb0e14202b8893bc0bc797a5a4985d3c2349d4375711bb8e21ef5088e3ac | {
"transfer": 0.9190633512244732,
"nontransfer": 0.08093664877552675
} | {
"soft_targets": {
"(A)": 0.9190633512244732,
"(B)": 0.08093664877552675
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 2.4296883201562585
} | 0.330579 | 2.429688 | 0.919063 | 0.080937 | 0.001544 | 3.76579 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | 04c6282d555bb8708ddba114736f68b4c8c3fe86c12679df410d19b7c64ede5c | cc2be098de505f50827f72f791e57ab69d301a13dd219d65753450c4f452983f | CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | CC1CCCCCCC(CCCCCCCCC(=O)O)O1 | ["fh","cyp_metabolism","/min","recombinant enzyme","human gene"] | Fh | 372aaa8f89e373e5517ebad3d9bfce2e4d03f8969f302cc785538dd9410fb403 | ext_25 | ext_23 | 004d3cfb1350d3dc776633294dcda916caf651738a63286b9b79e453cf889a95 | 823651f72678724494d1a759f9e1f7a62c6d537679a561813a8bb7409d8a9c0c | {
"transfer": 0.9388648611955607,
"nontransfer": 0.061135138804439326
} | {
"soft_targets": {
"(A)": 0.9388648611955607,
"(B)": 0.061135138804439326
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 2.731584747010094
} | 0.137603 | 2.731585 | 0.938865 | 0.061135 | 0.001544 | 3.76579 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | 04c6282d555bb8708ddba114736f68b4c8c3fe86c12679df410d19b7c64ede5c | 461781b1b9d283a036c80528e9fa79893acdc82450d6e41c8e282ea97a1516b1 | CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | CCCO | ["fh","cyp_metabolism","/min","recombinant enzyme","human gene"] | Fh | 689608006b55c1b924b1e897efd8626aa46b532719ad25437b300224e765de8d | ext_25 | ext_60 | 004d3cfb1350d3dc776633294dcda916caf651738a63286b9b79e453cf889a95 | 7fd80d231a24278a64f49e0875ef7650fa5841feb387a887fe359576ddda02af | {
"transfer": 0.9499274303220131,
"nontransfer": 0.0500725696779869
} | {
"soft_targets": {
"(A)": 0.9499274303220131,
"(B)": 0.0500725696779869
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 2.9429122458077797
} | 0.00252 | 2.942912 | 0.949927 | 0.050073 | 0.001544 | 3.76579 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=... | (B) | train | b480fc6cd5152cbca1352c9e6e01128a40ef1a7d9a30fed85b4c3eea57490747 | 67c1cb7c84eda3a9d15f50c598e9f50fc91ca227fb14a1416c8e8637a521db30 | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | ["direct_hf","oral_bioavailability","%","absolute"] | oral_bioavailability | 6e9f9a8f484a6afdc50d57fbbfd01b0ebe66762c3e21a23d226fd4e9bf722581 | 10324 | 22741 | 00001905d05e3567cdb087076ce574e73af6f9149359b1ae11359d38ba316a20 | 3a4f6e5cee43a834be9c45bba598e36b63b1cc2a65c612405bcd2776fb89dd6d | {
"transfer": 0.1409602059096578,
"nontransfer": 0.8590397940903423
} | {
"soft_targets": {
"(A)": 0.1409602059096578,
"(B)": 0.8590397940903423
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": -1.8073376240234393
} | 2.230727 | -1.807338 | 0.14096 | 0.85904 | 0.060386 | 2.750091 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc... | (A) | train | b480fc6cd5152cbca1352c9e6e01128a40ef1a7d9a30fed85b4c3eea57490747 | 6730946d57641cbbc8e9c7c43c6103b0450cc139c6d7ea76cd6bdaa3f62bf853 | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1.O=C(O)/C=C/C(=O)O | ["direct_hf","oral_bioavailability","%","absolute"] | oral_bioavailability | f1fbb7bb0cc9889754aed5733c1f3fedc69fdf5f1cec5ed8145207ab11e18180 | 10324 | 62668 | 00001905d05e3567cdb087076ce574e73af6f9149359b1ae11359d38ba316a20 | e9c987874a47dcf2ff56e5ceb1360beacf844f32fc42916e8f4e0990a460fc9a | {
"transfer": 0.8635574802944864,
"nontransfer": 0.13644251970551358
} | {
"soft_targets": {
"(A)": 0.8635574802944864,
"(B)": 0.13644251970551358
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": 1.8451570371336976
} | 0.562476 | 1.845157 | 0.863557 | 0.136443 | 0.060386 | 2.750091 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>Nc1nc2c(ncn2COCCO)c(=O)[nH]1</S... | (A) | train | b480fc6cd5152cbca1352c9e6e01128a40ef1a7d9a30fed85b4c3eea57490747 | 64c0c9ae0b5c2e12de9d3e7a6b027b0c9993d2959272b76cd005abcd9156a54b | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | Nc1nc2c(ncn2COCCO)c(=O)[nH]1 | ["direct_hf","oral_bioavailability","%","absolute"] | oral_bioavailability | ed02233d330f10f33a7a73a64c29a891d270dccd87fd163dc15c18024f26119a | 10324 | 113707 | 00001905d05e3567cdb087076ce574e73af6f9149359b1ae11359d38ba316a20 | afb34ca4d6cb30469d5e94fe3c9bafe74544e9279793070cdd4dcf2a1d3c8693 | {
"transfer": 0.9145062284624585,
"nontransfer": 0.08549377153754145
} | {
"soft_targets": {
"(A)": 0.9145062284624585,
"(B)": 0.08549377153754145
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": 2.369940752817194
} | 0.322784 | 2.369941 | 0.914506 | 0.085494 | 0.060386 | 2.750091 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CNCCOc1ccc(-c2sc3nc(-c4cccs4)nc... | (A) | train | b480fc6cd5152cbca1352c9e6e01128a40ef1a7d9a30fed85b4c3eea57490747 | 5a018fb7c40e5a4664c85c4c4de06274f610976657e5bd180450370b6f11cd41 | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | CNCCOc1ccc(-c2sc3nc(-c4cccs4)nc(NN4C(=O)C=C(C)C4=O)c3c2C)cc1.Cl | ["direct_hf","oral_bioavailability","%","absolute"] | oral_bioavailability | ed6276f5dc7172d38b4bae400f77cd270dc8e615abeeea52da56c3d2909440d6 | 10324 | 148784 | 00001905d05e3567cdb087076ce574e73af6f9149359b1ae11359d38ba316a20 | 10a0c1046c14cc85ee827cc4b73ddbb7d7dbe6d5205322ca5f9d613fdeaf6983 | {
"transfer": 0.953931767029114,
"nontransfer": 0.046068232970886025
} | {
"soft_targets": {
"(A)": 0.953931767029114,
"(B)": 0.046068232970886025
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": 3.0304685229574884
} | 0.021093 | 3.030469 | 0.953932 | 0.046068 | 0.060386 | 2.750091 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>C=C(C)[C@@H]1CCC(... | (A) | train | ca28558a62922ade459567f6c2b2c2b163bf24f8d12597fffe0d476ed3007855 | 90f9191ea595a7a793617237267b35d69a5b808289209bdcdf0e4be38c1c77ff | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O | C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O | ["oral_exposure","auc0_t","fold"] | oral_exposure | 7ab99c60e17cac071626837c9e4c1e31baa64b934d5938b46d8ed81ea4549b3d | ext_4 | ext_137 | 11c518b2c86c540d28a5d25b35c3705dbc709ef17b25ae21da914a8323b084a3 | 9b859920cd84300ed782e204ea7aea305cf16c3b5810b635db638f33bc65b395 | {
"transfer": 0.889304455446316,
"nontransfer": 0.11069554455368402
} | {
"soft_targets": {
"(A)": 0.889304455446316,
"(B)": 0.11069554455368402
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": 2.0836560554825754
} | 0.523936 | 2.083656 | 0.889304 | 0.110696 | 0.021831 | 3.456884 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>C[C@H]1O[C@@H](O[... | (A) | train | ca28558a62922ade459567f6c2b2c2b163bf24f8d12597fffe0d476ed3007855 | 4d1106ac42502de73207a06b568fe285fde3e94e0382f14e8a9f838df36d62f2 | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | ["oral_exposure","auc0_t","fold"] | oral_exposure | f051cee49d7fa00ef8bf19a7c454c46e9c716e36eae910e36a3c07460f835aa1 | ext_4 | ext_5 | 11c518b2c86c540d28a5d25b35c3705dbc709ef17b25ae21da914a8323b084a3 | c7ab2bea1b2e835965acb90409d207ad4d81ff8386edc1c580e3a2059af75ada | {
"transfer": 0.9381899761466004,
"nontransfer": 0.06181002385339962
} | {
"soft_targets": {
"(A)": 0.9381899761466004,
"(B)": 0.06181002385339962
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": 2.719886912118475
} | 0.152815 | 2.719887 | 0.93819 | 0.06181 | 0.021831 | 3.456884 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>O.Oc1cc(O)c2c(c1)... | (A) | train | ca28558a62922ade459567f6c2b2c2b163bf24f8d12597fffe0d476ed3007855 | 4f702316dce1b2546d5434bf8eaf12d83cd2c8daee3e88116660b58a265fd714 | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O | O.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 | ["oral_exposure","auc0_t","fold"] | oral_exposure | 08c923eeb7ac09960430578ac01ac7e4166c75ba2cda427631a1002d211081e0 | ext_4 | ext_14 | 11c518b2c86c540d28a5d25b35c3705dbc709ef17b25ae21da914a8323b084a3 | 18ba973e6ec8ee418476cb51e4dc0696df327338fd4867bd61faf599f40af8ad | {
"transfer": 0.9463224385061924,
"nontransfer": 0.053677561493807646
} | {
"soft_targets": {
"(A)": 0.9463224385061924,
"(B)": 0.053677561493807646
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": 2.8695882901504524
} | 0.065492 | 2.869588 | 0.946322 | 0.053678 | 0.021831 | 3.456884 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>Cc1cn(-c2cc(NC(=O... | (A) | train | ca28558a62922ade459567f6c2b2c2b163bf24f8d12597fffe0d476ed3007855 | a39cc4d0721cc3cae12dd03c20abc8434188d0c7f58323d70a496fbb23191ef3 | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | ["oral_exposure","auc0_t","fold"] | oral_exposure | cdcefa0045969ea282e0dd109739a739f27347b6cea86872227bc8b4bc94dbf2 | ext_4 | ext_32 | 11c518b2c86c540d28a5d25b35c3705dbc709ef17b25ae21da914a8323b084a3 | ee61c1513c88822683fe68983d5899a543030d0990324159f20e63a2ef3730ba | {
"transfer": 0.9517480600456896,
"nontransfer": 0.04825193995431043
} | {
"soft_targets": {
"(A)": 0.9517480600456896,
"(B)": 0.04825193995431043
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": 2.9818643236744338
} | 0 | 2.981864 | 0.951748 | 0.048252 | 0.021831 | 3.456884 | null | true | null | null |
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>COc1ccc([C@@H]2S... | (A) | train | 88d0748c2c98dcab44c204373fc2e840ff284206b9540b8374cf2952373b3232 | 00da8310b6df4a95bc0bb19124d31cad25479715c2e7a3fa59f1e5d6e2a587d4 | *S | COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 | ["fa","intestinal_effective_permeability","cm/s","caco_2","human"] | Fa | 9ef68220ca6002a66eb5d2e1ed1a1a2e7ef658f638dbe13573ba734222d0b67a | ext_12 | ext_30 | 07e550917f5fbfce0875963a2cd17fdd0f7cedf991be6b6561959d5b7326bbbe | bc63f292e68689822a05c8547478029aba6124e9f1ef009761fd810c5e244014 | {
"transfer": 0.9197306516790413,
"nontransfer": 0.08026934832095867
} | {
"soft_targets": {
"(A)": 0.9197306516790413,
"(B)": 0.08026934832095867
},
"groups": {
"assay_concept": "Fa"
},
"target_z": 2.4386930237407753
} | 0.42733 | 2.438693 | 0.919731 | 0.080269 | 0.00034 | 4.972185 | null | true | null | null |
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>O=c1c(O)c(-c2ccc... | (A) | train | 88d0748c2c98dcab44c204373fc2e840ff284206b9540b8374cf2952373b3232 | d7319d83176664758794dd4e1c2e166f88002fc3535b20cef73322d145669b44 | *S | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | ["fa","intestinal_effective_permeability","cm/s","caco_2","human"] | Fa | 662e51884f90a72b5694b5e0ec47b5b9a9ac393778944efbf48ea62d5597e3c0 | ext_12 | ext_16 | 07e550917f5fbfce0875963a2cd17fdd0f7cedf991be6b6561959d5b7326bbbe | a2070dcf5eb122e844214a8ffa78e87ea602c861edb2a99b287fa8afa80d1b3a | {
"transfer": 0.9494117876189268,
"nontransfer": 0.05058821238107325
} | {
"soft_targets": {
"(A)": 0.9494117876189268,
"(B)": 0.05058821238107325
},
"groups": {
"assay_concept": "Fa"
},
"target_z": 2.932124029642697
} | 0.010738 | 2.932124 | 0.949412 | 0.050588 | 0.00034 | 4.972185 | null | true | null | null |
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>Oc1cc(O)c2c(c1)O... | (A) | train | 88d0748c2c98dcab44c204373fc2e840ff284206b9540b8374cf2952373b3232 | e7fc4d561f9fe4c1f29e1d33c67cf0463f0274238521a5e5ec80f33709f139ec | *S | Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 | ["fa","intestinal_effective_permeability","cm/s","caco_2","human"] | Fa | d83b61e9e923609771343b750b42176b2a39d1c7ce2cb3db9fc0f8e3f8b7d420 | ext_12 | ext_17 | 07e550917f5fbfce0875963a2cd17fdd0f7cedf991be6b6561959d5b7326bbbe | 74fb459389321325e71d8f60471efc41ae20cf41ca04aff6c59694cedfcc95ae | {
"transfer": 0.9499611463973863,
"nontransfer": 0.05003885360261373
} | {
"soft_targets": {
"(A)": 0.9499611463973863,
"(B)": 0.05003885360261373
},
"groups": {
"assay_concept": "Fa"
},
"target_z": 2.9436213095129
} | 0.001031 | 2.943621 | 0.949961 | 0.050039 | 0.00034 | 4.972185 | null | true | null | null |
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>COc1cc(/C=C/C(=O... | (A) | train | 88d0748c2c98dcab44c204373fc2e840ff284206b9540b8374cf2952373b3232 | 569fff287e9f51eebd9862470707fec3c666a77cf172a24f061df807782ba124 | *S | COc1cc(/C=C/C(=O)Nc2ccc(O)cc2C(=O)O)ccc1O | ["fa","intestinal_effective_permeability","cm/s","caco_2","human"] | Fa | a6f59fddbcd8e08801084305ccf6ce802017a54f0c3fe50b4bbf2e7dd1ed52f8 | ext_12 | ext_11 | 07e550917f5fbfce0875963a2cd17fdd0f7cedf991be6b6561959d5b7326bbbe | db63145a2a0120995cc4c450eca77ef0255244ebaedd5c134a7121a4a8aeb0b3 | {
"transfer": 0.9500133094460441,
"nontransfer": 0.04998669055395588
} | {
"soft_targets": {
"(A)": 0.9500133094460441,
"(B)": 0.04998669055395588
},
"groups": {
"assay_concept": "Fa"
},
"target_z": 2.944719213366949
} | 0.000104 | 2.944719 | 0.950013 | 0.049987 | 0.00034 | 4.972185 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (B) | train | e16eb1808fe499fac1a72be96694930adaf23d6c894295eb4100af9e411201e7 | 72d835ae6e39c3ec78b5f134b80e843b13cf577c3ed17864b5e4e08493d3710c | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 | ["fg","uptake_or_absorptive_transport","%","caco_2","__unknown__"] | Fg | feeea4acbad7b75b05115a7186c11a5f76871de2ae5bf1158cabef929d846653 | ext_1 | ext_2 | 0392ce5f051c5de9a711110bc2cff2465a879d2f375028646a263a37b9042ff2 | 6583145c4e66a400ca7e43770973d1efed19de9f60b190239a608ad87bbc3438 | {
"transfer": 0.3340101861933818,
"nontransfer": 0.6659898138066183
} | {
"soft_targets": {
"(A)": 0.3340101861933818,
"(B)": 0.6659898138066183
},
"groups": {
"assay_concept": "Fg"
},
"target_z": -0.6901028857421345
} | 1.670528 | -0.690103 | 0.33401 | 0.66599 | 0.099436 | 2.645003 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | e16eb1808fe499fac1a72be96694930adaf23d6c894295eb4100af9e411201e7 | 1ed9058a64f31806423ea5dde095dbd72d07e32bb8a5091727ab8e7846d2d743 | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | ["fg","uptake_or_absorptive_transport","%","caco_2","__unknown__"] | Fg | 776b73a7672579553a22d5aff253abcace9a2cf91d216b698d158dccc1d814e2 | ext_1 | ext_12 | 0392ce5f051c5de9a711110bc2cff2465a879d2f375028646a263a37b9042ff2 | ffab5931457d0e109eb7b2b6c8dd282184d798d4ba98630a586a41fb5dc59dd8 | {
"transfer": 0.7661999606341411,
"nontransfer": 0.2338000393658589
} | {
"soft_targets": {
"(A)": 0.7661999606341411,
"(B)": 0.2338000393658589
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 1.1869769634764709
} | 0.859129 | 1.186977 | 0.7662 | 0.2338 | 0.099436 | 2.645003 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | e16eb1808fe499fac1a72be96694930adaf23d6c894295eb4100af9e411201e7 | db11d2feb36afbf778e73e88ae3397d786341bc7ed79ac25b0b45fa9f7027f3b | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | ["fg","uptake_or_absorptive_transport","%","caco_2","__unknown__"] | Fg | 199e52a9c5a07b1e82e94cbbb71cfd1edbd8ffa00f13560ba97025cb77fd04a2 | ext_1 | ext_5 | 0392ce5f051c5de9a711110bc2cff2465a879d2f375028646a263a37b9042ff2 | 876951020b0031361e2b75b7e117ff0614ec041b7930a56d60a9fc4e16175572 | {
"transfer": 0.8861400590708309,
"nontransfer": 0.11385994092916907
} | {
"soft_targets": {
"(A)": 0.8861400590708309,
"(B)": 0.11385994092916907
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 2.0519059136066127
} | 0.485249 | 2.051906 | 0.88614 | 0.11386 | 0.099436 | 2.645003 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | e16eb1808fe499fac1a72be96694930adaf23d6c894295eb4100af9e411201e7 | 730fb08ee8be7e7b1acc0680790478942102724cac492dbd20efd35479d16800 | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 | ["fg","uptake_or_absorptive_transport","%","caco_2","__unknown__"] | Fg | 7b78ae0f762ceb6165dfcbad1c5dc81b4da21d932f36264e153c21b7162a1400 | ext_1 | ext_58 | 0392ce5f051c5de9a711110bc2cff2465a879d2f375028646a263a37b9042ff2 | b35d45bd1403c4f0546a717707b2ce7c4a1563114103f561c43e9a25c196137d | {
"transfer": 0.956163392549798,
"nontransfer": 0.043836607450202014
} | {
"soft_targets": {
"(A)": 0.956163392549798,
"(B)": 0.043836607450202014
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 3.0824595563148676
} | 0.039774 | 3.08246 | 0.956163 | 0.043837 | 0.099436 | 2.645003 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (B) | train | 9eac531b1ebd3b53149fd2d2e5627dde02895d06d1e050771e9c598b73491b8d | dc2e66a42567e8105161b8cdd5fab2071dda973f0144d8952433c98931e77ced | COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 | Oc1cccc2ccccc12 | ["fh","ugt_metabolism","nmol/mg·min","liver microsomes","human"] | Fh | fe70203e9e741a1b8c2e5e569281509144ab6d9ce7341dc731e19b9273cede59 | ext_24 | ext_1 | 03b8a51a3c3d725ee662310030fcc9e2f08584e1db5bc84139f49c3e06c81cb8 | 1ee90d431a2b89f3fe848e23ad1282da2bd14c8fee1aa9873bc8fce4b2cabd13 | {
"transfer": 0.010397601788150952,
"nontransfer": 0.989602398211849
} | {
"soft_targets": {
"(A)": 0.010397601788150952,
"(B)": 0.989602398211849
},
"groups": {
"assay_concept": "Fh"
},
"target_z": -4.555728062228205
} | 4.184155 | -4.555728 | 0.010398 | 0.989602 | 0.042371 | 3.29436 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | 9eac531b1ebd3b53149fd2d2e5627dde02895d06d1e050771e9c598b73491b8d | 6e12a96424a3cc9ac4d3a728e265806744d62b88287d115ae87f4b61060079c9 | COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | ["fh","ugt_metabolism","nmol/mg·min","liver microsomes","human"] | Fh | 8b9aa6d66cc3ce9b22165532d6fa8008171945a7cc241581ccbacd27d09167c1 | ext_24 | ext_15 | 03b8a51a3c3d725ee662310030fcc9e2f08584e1db5bc84139f49c3e06c81cb8 | 520805cfef285f55387e32898483f9bee5fff087c3cd24d53cba01c46942cec2 | {
"transfer": 0.6932240442912455,
"nontransfer": 0.3067759557087545
} | {
"soft_targets": {
"(A)": 0.6932240442912455,
"(B)": 0.3067759557087545
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 0.8152355479776786
} | 1.218172 | 0.815236 | 0.693224 | 0.306776 | 0.042371 | 3.29436 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | 9eac531b1ebd3b53149fd2d2e5627dde02895d06d1e050771e9c598b73491b8d | 4cc26a072af1a62b29547a116a99b3b99bf5a6d41fe4a3531464833e2191aa57 | COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 | CC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 | ["fh","ugt_metabolism","nmol/mg·min","liver microsomes","human"] | Fh | 8a097a2e4aa91eb44cbb02bba4075e22d847403cf0eb1a407aae80dcb2900266 | ext_24 | ext_24 | 03b8a51a3c3d725ee662310030fcc9e2f08584e1db5bc84139f49c3e06c81cb8 | b8ace19150d715568efc0d4af15aab79941514ef7eda05d0e7649d0c826d47f3 | {
"transfer": 0.9459334398309072,
"nontransfer": 0.05406656016909284
} | {
"soft_targets": {
"(A)": 0.9459334398309072,
"(B)": 0.05406656016909284
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 2.8619563237239927
} | 0.08792 | 2.861956 | 0.945933 | 0.054067 | 0.042371 | 3.29436 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | 9eac531b1ebd3b53149fd2d2e5627dde02895d06d1e050771e9c598b73491b8d | 21937a045b2c06439f9a2b201a7e2da5e6a2e896bd30ae3cb94337b43657b76e | COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 | CC(C)Cc1ccc(C(C)C(=O)O)cc1 | ["fh","ugt_metabolism","nmol/mg·min","liver microsomes","human"] | Fh | e2956a13e2e34d36e70982f2a8734d6e6b3463aa091484c926de754eb9c5a7ec | ext_24 | ext_6 | 03b8a51a3c3d725ee662310030fcc9e2f08584e1db5bc84139f49c3e06c81cb8 | 38659975be4cf6b8af611a0b0681021c6ec08c5087160fc55c44370e66f3a4cb | {
"transfer": 0.9503632024115095,
"nontransfer": 0.04963679758849049
} | {
"soft_targets": {
"(A)": 0.9503632024115095,
"(B)": 0.04963679758849049
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 2.952111784323877
} | 0.038134 | 2.952112 | 0.950363 | 0.049637 | 0.042371 | 3.29436 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2... | (B) | train | 8bdf82441fff615b04dff8b50c3e4e75d254f3fc23b84714e990a91c18fc5d0a | 0e1f6c81f19117894e66691279138faa4e61f4dd515160f73289ed2b731d8484 | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F | ["direct_hf","oral_bioavailability","%","__unknown__"] | oral_bioavailability | dd26124204a059a6767975748b069a0ee7a80424d23eb7951733f2ddf5bd3f8c | 23734 | 136045 | 0005d93d5c5aab5677027b1841d8473650018df3bb1eaeb66c79de114ebfc36e | 6660b4fa699ee439a5397e0a61035d45e5d92609c86ee0c84ad22bb8945d2f0f | {
"transfer": 0.025055610908030185,
"nontransfer": 0.9749443890919698
} | {
"soft_targets": {
"(A)": 0.025055610908030185,
"(B)": 0.9749443890919698
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": -3.6612826417486883
} | 2.992858 | -3.661283 | 0.025056 | 0.974944 | 0.06446 | 2.675073 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](... | (A) | train | 8bdf82441fff615b04dff8b50c3e4e75d254f3fc23b84714e990a91c18fc5d0a | a82aad71e8bffe95ded3f55b3700b549bcc14f31716848cabaf3789e2ce78957 | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 | ["direct_hf","oral_bioavailability","%","__unknown__"] | oral_bioavailability | 7c242ac761ca4ea70763c9b93395bd5280e3d074f82287af7cd5b9dd56cfdd66 | 23734 | 151506 | 0005d93d5c5aab5677027b1841d8473650018df3bb1eaeb66c79de114ebfc36e | e602d254ef4826e21f5240fb76b7b7c737eed58de0d214da615deec21d139773 | {
"transfer": 0.5478366871328215,
"nontransfer": 0.4521633128671785
} | {
"soft_targets": {
"(A)": 0.5478366871328215,
"(B)": 0.4521633128671785
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": 0.1919338001234425
} | 1.284679 | 0.191934 | 0.547837 | 0.452163 | 0.06446 | 2.675073 | null | false | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/... | (A) | train | 8bdf82441fff615b04dff8b50c3e4e75d254f3fc23b84714e990a91c18fc5d0a | 7397948c9368d8cfb71b1501cb76acaa26399ebf7e079df408897a22505462fe | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2N1 | ["direct_hf","oral_bioavailability","%","__unknown__"] | oral_bioavailability | 6f5a7188604dacec8eeae0ce31b082e923306b8e7eddea55fd1a354bb0d92b44 | 23734 | 94841 | 0005d93d5c5aab5677027b1841d8473650018df3bb1eaeb66c79de114ebfc36e | d6bf785b2bd31db3a2f41271b355b69af491ab7cf6c5af1e9ec69172c958c887 | {
"transfer": 0.9302869983774594,
"nontransfer": 0.06971300162254057
} | {
"soft_targets": {
"(A)": 0.9302869983774594,
"(B)": 0.06971300162254057
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": 2.591106301666468
} | 0.221096 | 2.591106 | 0.930287 | 0.069713 | 0.06446 | 2.675073 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CCCCC(CC)COC(=O)c1ccccc1C(=O)OC... | (A) | train | 8bdf82441fff615b04dff8b50c3e4e75d254f3fc23b84714e990a91c18fc5d0a | 72f6de70ab6ec2c866686c86314c51eaa459df68f5cb98acf7127f5d939731d1 | O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC | ["direct_hf","oral_bioavailability","%","__unknown__"] | oral_bioavailability | a29cd14f804acadc187860da6ecea1c74ca1cec50867ec06aa9626492629cd8a | 23734 | 65631 | 0005d93d5c5aab5677027b1841d8473650018df3bb1eaeb66c79de114ebfc36e | 18475f435518f141056046856b48055add4675a127666f02b4c1076cd7611d3c | {
"transfer": 0.9554310267730355,
"nontransfer": 0.044568973226964514
} | {
"soft_targets": {
"(A)": 0.9554310267730355,
"(B)": 0.044568973226964514
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": 3.0651246262137564
} | 0.010958 | 3.065125 | 0.955431 | 0.044569 | 0.06446 | 2.675073 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CCCC(CCC)C(=O)[O-... | (B) | train | b8c92e169001d4697c93c93e46e6f7c9bedb60330619af6d761eabfec6c5515d | e0550057c91613aef3f806e048c692ab9b556ff122945c0d6aaaf356421a3aa4 | C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 | CCCC(CCC)C(=O)[O-].[Na+] | ["oral_exposure","other_oral_exposure","mg/L"] | oral_exposure | e92f5aa5dca50399ed14cca21e1a13bd92aec1ac315b1fef3ef76887991e8fa9 | ext_2 | ext_7 | 03ff946b5d59d702b1b602f802171e47e7c01a92075eb26efcd7ebe88c168985 | 652f89c39cdb8a2d4998e311c5dcc3f6101fe3bd9365a0f8b5439d0e1f7b30e3 | {
"transfer": 0.006691741834544105,
"nontransfer": 0.9933082581654559
} | {
"soft_targets": {
"(A)": 0.006691741834544105,
"(B)": 0.9933082581654559
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": -5.000166842895849
} | 4.840332 | -5.000167 | 0.006692 | 0.993308 | 0.011244 | 3.590768 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>NC(=O)OCC(COC(N)=... | (A) | train | b8c92e169001d4697c93c93e46e6f7c9bedb60330619af6d761eabfec6c5515d | 00d283d294e7c81fc35a2c9528376f707853a4f6a2ebe55653f9fddf376cdb10 | C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 | NC(=O)OCC(COC(N)=O)c1ccccc1 | ["oral_exposure","other_oral_exposure","mg/L"] | oral_exposure | ecfde802caec0d7166b1216679f71ba971e03387474da2b2baae227553468b5d | ext_2 | ext_14 | 03ff946b5d59d702b1b602f802171e47e7c01a92075eb26efcd7ebe88c168985 | abfe223bd3bb27a7dbb1294f8ebcabe8390c4d69d6d9b8f6539d91b28e96c35e | {
"transfer": 0.7475252251947616,
"nontransfer": 0.2524747748052384
} | {
"soft_targets": {
"(A)": 0.7475252251947616,
"(B)": 0.2524747748052384
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": 1.0854567088119351
} | 1.141217 | 1.085457 | 0.747525 | 0.252475 | 0.011244 | 3.590768 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CC1(C)O[C@@H]2[C@... | (A) | train | b8c92e169001d4697c93c93e46e6f7c9bedb60330619af6d761eabfec6c5515d | d6534e6d8559b02f1672a0cec8830ae196d4222bf8cea337c48888509c877579 | C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | ["oral_exposure","other_oral_exposure","mg/L"] | oral_exposure | bd50e792345c99f028b32e9b086288dbd462267767d92002ee00194f5f2e0eb7 | ext_2 | ext_31 | 03ff946b5d59d702b1b602f802171e47e7c01a92075eb26efcd7ebe88c168985 | 4fe3ad464b4b875dd095906bee628d3333afeb56a2f7a6bfb0258d5b68120c7e | {
"transfer": 0.9143840511143858,
"nontransfer": 0.08561594888561419
} | {
"soft_targets": {
"(A)": 0.9143840511143858,
"(B)": 0.08561594888561419
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": 2.3683790858653997
} | 0.361399 | 2.368379 | 0.914384 | 0.085616 | 0.011244 | 3.590768 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>COC(=O)N[C@H](C(=... | (A) | train | b8c92e169001d4697c93c93e46e6f7c9bedb60330619af6d761eabfec6c5515d | f58832d7e4d83a4bb236e54cf6c2a4ccd7ee5093a72ff56ff1a447240315d6ff | C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 | COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C | ["oral_exposure","other_oral_exposure","mg/L"] | oral_exposure | 44f093a36c580428c4516fa3a1aad97a36f17066aae25ffa251f578bff1a548a | ext_2 | ext_12 | 03ff946b5d59d702b1b602f802171e47e7c01a92075eb26efcd7ebe88c168985 | 1e33ae2929bd3e3db992e90fc7057c405ae9120f2a3fb07b9a6b70e1706fe8db | {
"transfer": 0.9505618164594972,
"nontransfer": 0.04943818354050278
} | {
"soft_targets": {
"(A)": 0.9505618164594972,
"(B)": 0.04943818354050278
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": 2.9563301237529296
} | 0.004016 | 2.95633 | 0.950562 | 0.049438 | 0.011244 | 3.590768 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (B) | train | d54de17b38e96c29e7efa923ec44d0ca29faa5b885f90019a9ff2a28f0e5fff9 | b6d8fe4f8b8325e12ce2f49757981dcce63715ee0452afabf57e85493cf96ce6 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21 | CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 | ["fg","efflux_or_secretory_transport","ratio","mdck","__unknown__"] | Fg | b395778751542a25e9d164714e4231bcc003ba2d747d9ebc10fdab9774f29183 | ext_18 | ext_71 | 0278a0a8eb333f54e0326acb864ffb542cbb8f73939af2c5d6ef2f11d7b829ae | 5e178a4fa285e85a95be50c29ddafd670573c5c91401c28830641e359614b748 | {
"transfer": 3.1878222384173305e-10,
"nontransfer": 0.9999999996812178
} | {
"soft_targets": {
"(A)": 3.1878222384173305e-10,
"(B)": 0.9999999996812178
},
"groups": {
"assay_concept": "Fg"
},
"target_z": -21.866512929841388
} | 4.036344 | -21.866513 | 0 | 1 | 0.002596 | 0.960006 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | d54de17b38e96c29e7efa923ec44d0ca29faa5b885f90019a9ff2a28f0e5fff9 | 0ba8c2cc594410d11f73e5fc0f9b81b02327b9d02af85f85707b7d95f80db1cb | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21 | Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F | ["fg","efflux_or_secretory_transport","ratio","mdck","__unknown__"] | Fg | 1d26bd3735187b2b47a18a11c63e151390533abc8d3972c36988201d75b9acf1 | ext_18 | ext_6 | 0278a0a8eb333f54e0326acb864ffb542cbb8f73939af2c5d6ef2f11d7b829ae | 43a8d52ac5d9e7e550c0fcb600cd7b02fea3b7fe1b19170a368a8b8773ccab1f | {
"transfer": 0.9121325589078925,
"nontransfer": 0.08786744109210753
} | {
"soft_targets": {
"(A)": 0.9121325589078925,
"(B)": 0.08786744109210753
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 2.3399560016272902
} | 0.100873 | 2.339956 | 0.912133 | 0.087867 | 0.002596 | 0.960006 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | d54de17b38e96c29e7efa923ec44d0ca29faa5b885f90019a9ff2a28f0e5fff9 | b863cec44c88b545416f55c4d602732bdcc06794810cc0df93ca96b184cc6e91 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21 | CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)C | ["fg","efflux_or_secretory_transport","ratio","mdck","__unknown__"] | Fg | ffd70994dd4b7accd620de8bb38ec66e2ce68f8f0ef52027d9b0156258c31720 | ext_18 | ext_33 | 0278a0a8eb333f54e0326acb864ffb542cbb8f73939af2c5d6ef2f11d7b829ae | ce142a7084430e66f7a83a3a762217ff9113f3828a7313d959ba8acf9d6ffaf4 | {
"transfer": 0.9456178613863683,
"nontransfer": 0.054382138613631725
} | {
"soft_targets": {
"(A)": 0.9456178613863683,
"(B)": 0.054382138613631725
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 2.855802769778269
} | 0.017007 | 2.855803 | 0.945618 | 0.054382 | 0.002596 | 0.960006 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | d54de17b38e96c29e7efa923ec44d0ca29faa5b885f90019a9ff2a28f0e5fff9 | 2e99772d37be3d3253e9d1aabf3d64f2c64da7f3f6170f69b38a34298a79d9e0 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C(=O)O)=C[C@@H]21 | ["fg","efflux_or_secretory_transport","ratio","mdck","__unknown__"] | Fg | 979182593ad15c55ab48b33e4a236bbbd0e748367f47cbb21956bacfcc945c6e | ext_18 | ext_7 | 0278a0a8eb333f54e0326acb864ffb542cbb8f73939af2c5d6ef2f11d7b829ae | 42f6b793787a7479f1f5cddef3cb52c65472efd756314ded553421ec2439e71b | {
"transfer": 0.95056589169694,
"nontransfer": 0.049434108303060054
} | {
"soft_targets": {
"(A)": 0.95056589169694,
"(B)": 0.049434108303060054
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 2.9564168452999766
} | 0.000649 | 2.956417 | 0.950566 | 0.049434 | 0.002596 | 0.960006 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | baa964f495fb81101c16d480953249f0696714b08bd92c0ce6bc6c826089b870 | 32c0374a82bc1ca707398bc1be46c3d6e8048b3ca7d3a54dd737c6763bb5769b | CN(CCCC(=O)c1cccnc1)N=O | O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1 | ["fh","cyp_metabolism","%","liver microsomes and recombinant enzyme","human host"] | Fh | 8fdda23f2acdc30c8c713a3425dee6ae7925fa3b8d692835a2b374cc98a1f41c | ext_46 | ext_11 | 10c8c2962fb592fc89ba2788e494a23cae800171c4746194a27ab04461a92502 | b006b197e18bad3f05eec609288febf4cd99e80d4c7fa8a30e535fed1e51f697 | {
"transfer": 0.8267264555330013,
"nontransfer": 0.17327354446699872
} | {
"soft_targets": {
"(A)": 0.8267264555330013,
"(B)": 0.17327354446699872
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 1.5626023454810851
} | 0.786033 | 1.562602 | 0.826726 | 0.173274 | 0.053338 | 3.175814 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | baa964f495fb81101c16d480953249f0696714b08bd92c0ce6bc6c826089b870 | 31cbc4b84c214a6f3342636c4a3496fc57daede617b7fc05470d64f30440217d | CN(CCCC(=O)c1cccnc1)N=O | COc1cc2c(cc1OC)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2 | ["fh","cyp_metabolism","%","liver microsomes and recombinant enzyme","human host"] | Fh | 3fed56945ee7cb6368dc4988cc357d29fc4f7036ffe408352d96fcfe6f04e1cc | ext_46 | ext_1 | 10c8c2962fb592fc89ba2788e494a23cae800171c4746194a27ab04461a92502 | a77b5927181fec2a5bc17b2cd1ba6b23b83fa6e1f6f3447f574978299b4d0459 | {
"transfer": 0.89646966140868,
"nontransfer": 0.10353033859131999
} | {
"soft_targets": {
"(A)": 0.89646966140868,
"(B)": 0.10353033859131999
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 2.158599755083745
} | 0.470016 | 2.1586 | 0.89647 | 0.10353 | 0.053338 | 3.175814 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | baa964f495fb81101c16d480953249f0696714b08bd92c0ce6bc6c826089b870 | 3db785d64a9e41010d6804908805046272c78791f408c5630fec7432d5933b41 | CN(CCCC(=O)c1cccnc1)N=O | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | ["fh","cyp_metabolism","%","liver microsomes and recombinant enzyme","human host"] | Fh | 910a838010816cd9d762e80756784bb506f6867eb064053ff950cffeb2cd011b | ext_46 | ext_22 | 10c8c2962fb592fc89ba2788e494a23cae800171c4746194a27ab04461a92502 | 685ed325faf5c05662b398d45017b7d0d4110ced0bd7dd23643f47d8ffac2e1c | {
"transfer": 0.9241745021432686,
"nontransfer": 0.07582549785673143
} | {
"soft_targets": {
"(A)": 0.9241745021432686,
"(B)": 0.07582549785673143
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 2.50046628952588
} | 0.288747 | 2.500466 | 0.924175 | 0.075825 | 0.053338 | 3.175814 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | baa964f495fb81101c16d480953249f0696714b08bd92c0ce6bc6c826089b870 | 3c6b02581d4d544a93ef4f362af7482fd09eaddb97c5c22d8fc33b1f52dc9ff5 | CN(CCCC(=O)c1cccnc1)N=O | CCOCCNC1(c2ccccc2)CCCCC1 | ["fh","cyp_metabolism","%","liver microsomes and recombinant enzyme","human host"] | Fh | 317297dc5b022a09858deaf013ea893bfad932d4a39b8b6ae78945d0c2b85f7b | ext_46 | ext_34 | 10c8c2962fb592fc89ba2788e494a23cae800171c4746194a27ab04461a92502 | 4e4ebd4eb4c8895e91a8bfe22b810be073b02649489e7a9bd3af8c1809622470 | {
"transfer": 0.9444467203662072,
"nontransfer": 0.05555327963379275
} | {
"soft_targets": {
"(A)": 0.9444467203662072,
"(B)": 0.05555327963379275
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 2.83325672128371
} | 0.11229 | 2.833257 | 0.944447 | 0.055553 | 0.053338 | 3.175814 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@... | (B) | train | 2957f95ac5edac2142e0bd1fd839cf4257cd72e348bb5fce1f58b7c2c464c682 | 50e6a85a759374d0dbc4c43b3802a0d9cabf4539d32a0d654d9e02d8d3fa533a | CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 | ["direct_hf","oral_bioavailability","%","extent_f"] | oral_bioavailability | 2bc719bad613848ab6cb73a536e551ce9ec9b20bd9909462357c69df7f0caccd | 2634 | 82499 | 003895d7ac007547129519fc82470c1dd0ca1f1ea550e678777a4a77a9a10b62 | 02a0f575668288be2d3411f883585a983be1c58a28ed793701c0b873eb1c5ccc | {
"transfer": 0.04229887423908441,
"nontransfer": 0.9577011257609156
} | {
"soft_targets": {
"(A)": 0.04229887423908441,
"(B)": 0.9577011257609156
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": -3.119775280045915
} | 2.865175 | -3.119775 | 0.042299 | 0.957701 | 0.007677 | 2.782555 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[... | (A) | train | 2957f95ac5edac2142e0bd1fd839cf4257cd72e348bb5fce1f58b7c2c464c682 | 8af40a38710be22801cee64bd5d86234657f63e5c2488e31c5bd36406a284e22 | CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O | ["direct_hf","oral_bioavailability","%","extent_f"] | oral_bioavailability | ae88c3fb4dde23f3741be3aef1d87421105f447fdf72a787a1ae5715ed8667fa | 2634 | 122964 | 003895d7ac007547129519fc82470c1dd0ca1f1ea550e678777a4a77a9a10b62 | b4d33230879ace15156e49e1200b7d84bcd40688ebe6ec16965a5fd1e7bcace6 | {
"transfer": 0.9396593204206051,
"nontransfer": 0.06034067957939493
} | {
"soft_targets": {
"(A)": 0.9396593204206051,
"(B)": 0.06034067957939493
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": 2.745510888317849
} | 0.101414 | 2.745511 | 0.939659 | 0.060341 | 0.007677 | 2.782555 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C... | (A) | train | 2957f95ac5edac2142e0bd1fd839cf4257cd72e348bb5fce1f58b7c2c464c682 | 2d7b41e3b14f70c48d5b753a46021391ee783314743ee968b0473ac22ab2d159 | CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC | ["direct_hf","oral_bioavailability","%","extent_f"] | oral_bioavailability | 047f46e731b594b0feba6ee487d9f95b069a306acc5fde7a20129995ad2cf1c4 | 2634 | 5162 | 003895d7ac007547129519fc82470c1dd0ca1f1ea550e678777a4a77a9a10b62 | 8c245cc48399c9f95d08658a4732fa65a12f42f0442c4a481fd07a9bdfcfeb97 | {
"transfer": 0.9496952098745894,
"nontransfer": 0.05030479012541056
} | {
"soft_targets": {
"(A)": 0.9496952098745894,
"(B)": 0.05030479012541056
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": 2.938040797713142
} | 0.010692 | 2.938041 | 0.949695 | 0.050305 | 0.007677 | 2.782555 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>C/C=C/C[C@@H](C)[C@@H](O)[C@H]1... | (A) | train | 2957f95ac5edac2142e0bd1fd839cf4257cd72e348bb5fce1f58b7c2c464c682 | 66457b15db885675450158dc054ffebfb4638411e5f673f7da314634023c1631 | CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | ["direct_hf","oral_bioavailability","%","extent_f"] | oral_bioavailability | 026e87672254d3ef9f224892bcb7af58187936163295ffd18e94d3077fd5899a | 2634 | 11784 | 003895d7ac007547129519fc82470c1dd0ca1f1ea550e678777a4a77a9a10b62 | cb5cd07ddf79ac2802dfd7c517808715081032c0d12b070c0adeda207c0a6d74 | {
"transfer": 0.9505360070475449,
"nontransfer": 0.04946399295245507
} | {
"soft_targets": {
"(A)": 0.9505360070475449,
"(B)": 0.04946399295245507
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": 2.9557810536502807
} | 0.002333 | 2.955781 | 0.950536 | 0.049464 | 0.007677 | 2.782555 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CO[C@H]1/C=C/O[C@... | (B) | train | 50516233e9496736b68f24a52fc892275d32ce33d9f21875cdc8b3b9efadeeca | 6dfd7cc1cbaf31a653473d58529c0423aff44e7607412c2005d531117dd86233 | CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C | ["oral_exposure","auc_tau","%"] | oral_exposure | 7b29d7ef34b5a004411a7c4c268ae1cbb876ddcb53bb173f68a907675e3fff86 | ext_9 | ext_3 | 03bd7fca9db00c1051cf31b6a3bf5fc3ed9f1f3075ff9f116e0949e631a948d9 | 4a4c523dd3281a04125357ed71e91f32092a6520c6b1bb39dbab8ac4730f6e46 | {
"transfer": 1.0402410904668562e-12,
"nontransfer": 0.9999999999989597
} | {
"soft_targets": {
"(A)": 1.0402410904668562e-12,
"(B)": 0.9999999999989597
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": -27.59156861188322
} | 6.545638 | -27.591569 | 0 | 1 | 0.031547 | 1.287791 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CC(C)(C)c1nc(-c2c... | (A) | train | 50516233e9496736b68f24a52fc892275d32ce33d9f21875cdc8b3b9efadeeca | 7438ec755016dca0f4d397de43ec19c00bfaf0525ad077a313576883a305fccc | CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 | ["oral_exposure","auc_tau","%"] | oral_exposure | 7249741c91fe18f47082d7116aaa6defb87840a51fc02d50ce81586874879044 | ext_9 | ext_38 | 03bd7fca9db00c1051cf31b6a3bf5fc3ed9f1f3075ff9f116e0949e631a948d9 | a46d8016c936da28f03c185b550aee3ac011e14c344857b0c04b8422e5a82b0e | {
"transfer": 0.900187514804068,
"nontransfer": 0.099812485195932
} | {
"soft_targets": {
"(A)": 0.900187514804068,
"(B)": 0.099812485195932
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": 2.199309813748365
} | 0.190502 | 2.19931 | 0.900188 | 0.099812 | 0.031547 | 1.287791 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CCCC(=O)Nc1ccc(OC... | (A) | train | 50516233e9496736b68f24a52fc892275d32ce33d9f21875cdc8b3b9efadeeca | b5f545ed7fba42d5a9e71781adcf2cdffd4be26c4a44aac2058aac14180a49d7 | CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | ["oral_exposure","auc_tau","%"] | oral_exposure | bdb8c97c2454735a8cd36043d8c7dad4fd220b9ece44f44e9fa4d4f9d04d9878 | ext_9 | ext_5 | 03bd7fca9db00c1051cf31b6a3bf5fc3ed9f1f3075ff9f116e0949e631a948d9 | 736d610afd1935200e76e648b765bbdcfa26f9f492a3c3cc5c4c117d179dbdc4 | {
"transfer": 0.9230887792183831,
"nontransfer": 0.07691122078161694
} | {
"soft_targets": {
"(A)": 0.9230887792183831,
"(B)": 0.07691122078161694
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": 2.4850736355769656
} | 0.129541 | 2.485074 | 0.923089 | 0.076911 | 0.031547 | 1.287791 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CC(C)(C)c1nc(-c2c... | (A) | train | 50516233e9496736b68f24a52fc892275d32ce33d9f21875cdc8b3b9efadeeca | 10b539af2e0c8de809c5c8cf6fc8675591b9ab30d027151a80d0c98ca4ace9e4 | CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1 | ["oral_exposure","auc_tau","%"] | oral_exposure | e9bc9482e9ea0015ad23b033b6882ccbef466f7c97aacbb90c3ec7ed71af45cc | ext_9 | ext_47 | 03bd7fca9db00c1051cf31b6a3bf5fc3ed9f1f3075ff9f116e0949e631a948d9 | 06f5fece732ede2b7b49b278e8f067bbd6f926fa23c7ec846165d4e5b3f93b41 | {
"transfer": 0.9550666685107845,
"nontransfer": 0.04493333148921552
} | {
"soft_targets": {
"(A)": 0.9550666685107845,
"(B)": 0.04493333148921552
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": 3.0566012792341666
} | 0.00762 | 3.056601 | 0.955067 | 0.044933 | 0.031547 | 1.287791 | null | true | null | null |
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>O=C1OC2(c3ccc(O)... | (B) | train | 13bfcb286086e47b63be7311ed40e1e95784097cad846ade581baa4d55d27535 | 654cb06416b0075989559718f3e0a88646474ad6d20bc55f4fe5fbd8488d73b7 | O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O | O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21 | ["fa","caco2_mdck_pampa_permeability","nmol/mg·min·protein","caco_2","__unknown__"] | Fa | a5f624dde2c060409b212463dd353a03e7213d1976ae68769c34fe994eced07d | ext_4 | ext_8 | 0547a4dec1e0e0312ad5ed4cb5b00943d19b81e59e5be9dd0d7a6bc591851afa | 9f156db0a2487048054900d5117c6368081f9cede16b825fbe6e7c4bbb7ac34d | {
"transfer": 0.044079555235952056,
"nontransfer": 0.9559204447640479
} | {
"soft_targets": {
"(A)": 0.044079555235952056,
"(B)": 0.9559204447640479
},
"groups": {
"assay_concept": "Fa"
},
"target_z": -3.076678617949422
} | 4.13417 | -3.076679 | 0.04408 | 0.95592 | 0.002058 | 4.043418 | null | true | null | null |
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>O=C(O)Cc1ccc(O)c... | (A) | train | 13bfcb286086e47b63be7311ed40e1e95784097cad846ade581baa4d55d27535 | 3173a644d693cd1a415a549c6db3cb96921faef25c75b042222c819bf6998740 | O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O | O=C(O)Cc1ccc(O)c(O)c1 | ["fa","caco2_mdck_pampa_permeability","nmol/mg·min·protein","caco_2","__unknown__"] | Fa | c41abc7129fe7baef638926139b3771c47d0687d9d93926221a888f10f01af01 | ext_4 | ext_14 | 0547a4dec1e0e0312ad5ed4cb5b00943d19b81e59e5be9dd0d7a6bc591851afa | 2dbd8d4075f5ac2f3c332fc893a3ac2252f908df0bbd5a8f2a8b92214f891a4f | {
"transfer": 0.9456259100102039,
"nontransfer": 0.05437408998979609
} | {
"soft_targets": {
"(A)": 0.9456259100102039,
"(B)": 0.05437408998979609
},
"groups": {
"assay_concept": "Fa"
},
"target_z": 2.8559592934304914
} | 0.062779 | 2.855959 | 0.945626 | 0.054374 | 0.002058 | 4.043418 | null | true | null | null |
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>O=C(O)Cc1cccc(O)... | (A) | train | 13bfcb286086e47b63be7311ed40e1e95784097cad846ade581baa4d55d27535 | 95ae5e5f2023f827e327c172e9e2ebd9cab4a43108f362ef261acdc465514c12 | O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O | O=C(O)Cc1cccc(O)c1 | ["fa","caco2_mdck_pampa_permeability","nmol/mg·min·protein","caco_2","__unknown__"] | Fa | 3f1f0964edf91d293c91f4f83a5879424c85edfcab469be74d418e50d126363b | ext_4 | ext_9 | 0547a4dec1e0e0312ad5ed4cb5b00943d19b81e59e5be9dd0d7a6bc591851afa | 06802e0a21bdf70bbf292e5f0e242e77d6cd5f6a014aba51feb2641d7ad1e2db | {
"transfer": 0.9498573402699255,
"nontransfer": 0.05014265973007448
} | {
"soft_targets": {
"(A)": 0.9498573402699255,
"(B)": 0.05014265973007448
},
"groups": {
"assay_concept": "Fa"
},
"target_z": 2.941439667785561
} | 0.004117 | 2.94144 | 0.949857 | 0.050143 | 0.002058 | 4.043418 | null | true | null | null |
You are comparing two molecules for an intestinal absorption (Fa) assay.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>O=C(O)c1cc(O)c(O... | (A) | train | 13bfcb286086e47b63be7311ed40e1e95784097cad846ade581baa4d55d27535 | bd118f5eea03d4dbbd3961e28aa8ca9cf40a4a2bbb9eec2e62c5ea7296472113 | O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O | O=C(O)c1cc(O)c(O)c(O)c1 | ["fa","caco2_mdck_pampa_permeability","nmol/mg·min·protein","caco_2","__unknown__"] | Fa | e49c391a13ead2de8e085a1d316adf7cd89867ad2a89c1e370dfc225bab7b9e1 | ext_4 | ext_18 | 0547a4dec1e0e0312ad5ed4cb5b00943d19b81e59e5be9dd0d7a6bc591851afa | 9c19b232e001a73b24c55ba03b3b261b5ae39bf6aeeb7570d2986c220bc98d44 | {
"transfer": 0.9499287182639358,
"nontransfer": 0.05007128173606423
} | {
"soft_targets": {
"(A)": 0.9499287182639358,
"(B)": 0.05007128173606423
},
"groups": {
"assay_concept": "Fa"
},
"target_z": 2.9429393234760006
} | 0.003088 | 2.942939 | 0.949929 | 0.050071 | 0.002058 | 4.043418 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (B) | train | db3c5993e5eab0dff7cd24c5a2d8b8da7e0730de153eb8ce2e4c53afa2457e3c | 4ca1a47693a0534147d893cfd8343b04a4f3c826375555867b7252c855037cce | COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1 | CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc([C@H]5CC[C@H](C(N)=O)CC5)c34)CC2)CC1 | ["fg","efflux_or_secretory_transport","ratio","caco_2","__unknown__"] | Fg | 47b229378293b868c32b57993b59545e94e4ee82e53cc592fe3fac9c1a48447f | ext_14 | ext_31 | 006325991d77cc4ff008cdad770f070d0fc490482a2aebaf90f4e2d8546d66fd | 8f76a4f1154e909251dd42a6c014713bf7974cc0f768ad4104f0b2043db95c78 | {
"transfer": 0.27641199436983854,
"nontransfer": 0.7235880056301615
} | {
"soft_targets": {
"(A)": 0.27641199436983854,
"(B)": 0.7235880056301615
},
"groups": {
"assay_concept": "Fg"
},
"target_z": -0.9623296914941424
} | 1.186654 | -0.96233 | 0.276412 | 0.723588 | 0.005296 | 1.786018 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | db3c5993e5eab0dff7cd24c5a2d8b8da7e0730de153eb8ce2e4c53afa2457e3c | 4f0e876abbadc11b43dd0e5273a9c22c4ab413147c83d8108415e21d672ecf19 | COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1 | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | ["fg","efflux_or_secretory_transport","ratio","caco_2","__unknown__"] | Fg | b91d5a77134aabe5dda87a7368d1c3629bcd9404e6409c27439b4664b48ac3f5 | ext_14 | ext_1 | 006325991d77cc4ff008cdad770f070d0fc490482a2aebaf90f4e2d8546d66fd | 93d8bb3cd592929b84595f71fb410f79dc7dbf1a376cfb97ff41d58befa3365b | {
"transfer": 0.9186569297158923,
"nontransfer": 0.0813430702841077
} | {
"soft_targets": {
"(A)": 0.9186569297158923,
"(B)": 0.0813430702841077
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 2.424237098338737
} | 0.162599 | 2.424237 | 0.918657 | 0.081343 | 0.005296 | 1.786018 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | db3c5993e5eab0dff7cd24c5a2d8b8da7e0730de153eb8ce2e4c53afa2457e3c | 4ae70a4f5a6b4e453d6e355dc63d83478b1a4a15e1b072aba1af55299b036afd | COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1 | CC(C)c1c[nH]c2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12 | ["fg","efflux_or_secretory_transport","ratio","caco_2","__unknown__"] | Fg | 4be7b228552c3ab811b720f8d90584ac0b5323d24e4bf31d37dfdaba158b4cf6 | ext_14 | ext_13 | 006325991d77cc4ff008cdad770f070d0fc490482a2aebaf90f4e2d8546d66fd | 39a537306e360f83546cf948a7663e9e35015cbf0101837a5aebfb13591b5a6c | {
"transfer": 0.9399639244261169,
"nontransfer": 0.06003607557388313
} | {
"soft_targets": {
"(A)": 0.9399639244261169,
"(B)": 0.06003607557388313
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 2.7508958551547864
} | 0.063821 | 2.750896 | 0.939964 | 0.060036 | 0.005296 | 1.786018 | null | true | null | null |
You are comparing two molecules for a gut-wall availability / intestinal efflux transport (Fg) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stro... | (A) | train | db3c5993e5eab0dff7cd24c5a2d8b8da7e0730de153eb8ce2e4c53afa2457e3c | 4c74f685cafdaebdb9fd6de6fb289eee2b5d548951aec52cda46699027c593ce | COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | ["fg","efflux_or_secretory_transport","ratio","caco_2","__unknown__"] | Fg | d893eda397825795fe2f63e048ce62781bdf7d74ce65b62514c978a0edb1c41c | ext_14 | ext_13 | 006325991d77cc4ff008cdad770f070d0fc490482a2aebaf90f4e2d8546d66fd | 7883cfb97410f4e72a890787d1a2989ca27f9287cd3853abdbb4f3ef9627fc76 | {
"transfer": 0.9503730625959522,
"nontransfer": 0.04962693740404778
} | {
"soft_targets": {
"(A)": 0.9503730625959522,
"(B)": 0.04962693740404778
},
"groups": {
"assay_concept": "Fg"
},
"target_z": 2.952320825845648
} | 0.002913 | 2.952321 | 0.950373 | 0.049627 | 0.005296 | 1.786018 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (B) | train | aee6aadd0fac7dd3398041fb7e0d305316a4f43e701de3da246727b5a6e700f2 | 14f399636acfb26427f978b64687d770d67a1caf8230f53a6fe93bcfb94d534f | N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1 | CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 | ["fh","metabolic_half_life","h","hepatocytes","rat"] | Fh | 5ba602855566a87a145792b2e43ed0ac8b0375d3a6743fd50d50f455b9f39ec7 | ext_6 | ext_75 | 0aa8651b70c4837b21f3ab8c323c36c472e389deaf550822d5c54df9ca7be57f | 3cee31fcab9555353377d6b1d13b4a951be91df6088ef4f19c3d9a5e688b0d6a | {
"transfer": 0.004102744798920715,
"nontransfer": 0.9958972552010793
} | {
"soft_targets": {
"(A)": 0.004102744798920715,
"(B)": 0.9958972552010793
},
"groups": {
"assay_concept": "Fh"
},
"target_z": -5.491987881963706
} | 4.53439 | -5.491988 | 0.004103 | 0.995897 | 0.021767 | 3.171713 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | aee6aadd0fac7dd3398041fb7e0d305316a4f43e701de3da246727b5a6e700f2 | 2c655aecceaedd31ea98f3d1c3898d5c39a7eb571c853df778746a8cef3cf18d | N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1 | CNC[C@H](O)c1ccc(O)c(O)c1 | ["fh","metabolic_half_life","h","hepatocytes","rat"] | Fh | 7e38f100ca582a86e5643bd05fa6099d98f4f809abea1f19a90aeb07d169b9ad | ext_6 | ext_5 | 0aa8651b70c4837b21f3ab8c323c36c472e389deaf550822d5c54df9ca7be57f | 113790566a847abdc11d9c7dc4043f0b50ad4febeedc01b72c1c04687177bcaa | {
"transfer": 0.8423818025859737,
"nontransfer": 0.15761819741402627
} | {
"soft_targets": {
"(A)": 0.8423818025859737,
"(B)": 0.15761819741402627
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 1.6760577221347863
} | 0.700221 | 1.676058 | 0.842382 | 0.157618 | 0.021767 | 3.171713 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | aee6aadd0fac7dd3398041fb7e0d305316a4f43e701de3da246727b5a6e700f2 | f1cd9931fca8fed8006c1de87f3b05bd6668660f453d8811a153c0cb53575a2e | N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1 | CC(C)NCC(O)COc1cccc2ccccc12 | ["fh","metabolic_half_life","h","hepatocytes","rat"] | Fh | cf5d46cc2621ebcf1c6414d65b69cf6ef6b7e616928a3b0b0d22cfd90384379a | ext_6 | ext_5 | 0aa8651b70c4837b21f3ab8c323c36c472e389deaf550822d5c54df9ca7be57f | 3c3669f74f86c0c49cdd9624759eaba4e1b1afc90892fc50aef89449f5d8836c | {
"transfer": 0.9376475086849053,
"nontransfer": 0.06235249131509468
} | {
"soft_targets": {
"(A)": 0.9376475086849053,
"(B)": 0.06235249131509468
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 2.7105704597987943
} | 0.146863 | 2.71057 | 0.937648 | 0.062352 | 0.021767 | 3.171713 | null | true | null | null |
You are comparing two molecules for a hepatic clearance / metabolic stability (Fh) assay.
Both records below share the same assay system. Estimate how well the known measurement for
Molecule A transfers to Molecule B. Greater expected agreement relative to typical variation in
this assay context means stronger transfe... | (A) | train | aee6aadd0fac7dd3398041fb7e0d305316a4f43e701de3da246727b5a6e700f2 | ba526079cb005dc218d50db56fb61a9a90d541ae1fb9d227a97af048baecfcf4 | N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1 | NCC(N)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 | ["fh","metabolic_half_life","h","hepatocytes","rat"] | Fh | 1cd80fd765ac61342969fd725a236b576aa0a9e851e7264b714ff8855bf0a9cb | ext_6 | ext_2 | 0aa8651b70c4837b21f3ab8c323c36c472e389deaf550822d5c54df9ca7be57f | 68a58f00cac94c0f26859956f605b7d9285e07b2835bebdb81e384b587feecb9 | {
"transfer": 0.9518754975142206,
"nontransfer": 0.048124502485779375
} | {
"soft_targets": {
"(A)": 0.9518754975142206,
"(B)": 0.048124502485779375
},
"groups": {
"assay_concept": "Fh"
},
"target_z": 2.984642791720206
} | 0.000262 | 2.984643 | 0.951875 | 0.048125 | 0.021767 | 3.171713 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>C[C@H](O)C(=O)[O-].C[C@H](O)C(=... | (B) | train | 34cb17c27699c7fd4acd15706703cadc48f763f17b0826a8e1e17fd11886be07 | dda611acba10e90fdb318dcb72f8875a118b8bd6472bf3ee08b9935a14b6bba4 | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | C[C@H](O)C(=O)[O-].C[C@H](O)C(=O)[O-].C[C@H](O)C(=O)[O-].[Al+3] | ["direct_hf","oral_bioavailability","%","systemic_availability"] | oral_bioavailability | 7c1a6b88dc8b876aa8f4b280d77b094ef43ec03d84aba6cc0a8ee6ba71ed9450 | 120833 | 27081 | 00009d9b050ce5f8524f84521d95a0616ac38373076a9b42027e73c88c8bd3f1 | 2b8d6191bcb0c42b747cfb85ab5e6243879a3c1020ae3af57ac097c9ee089d1e | {
"transfer": 0.22369548174814663,
"nontransfer": 0.7763045182518533
} | {
"soft_targets": {
"(A)": 0.22369548174814663,
"(B)": 0.7763045182518533
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": -1.2442591931598523
} | 1.944356 | -1.244259 | 0.223695 | 0.776305 | 0.036274 | 2.71884 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>CC(C)NCC(O)COc1cccc2ccccc12</SM... | (B) | train | 34cb17c27699c7fd4acd15706703cadc48f763f17b0826a8e1e17fd11886be07 | 400f9b11abee740426dcf0af72d00625a6b539a673d9c6f709cfc69f64ba4bfd | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | CC(C)NCC(O)COc1cccc2ccccc12 | ["direct_hf","oral_bioavailability","%","systemic_availability"] | oral_bioavailability | 6938058b37235c5bf72b89414ec2938901b7a254bc5f77c52ed9ac5f3ccf863e | 120833 | 9151 | 00009d9b050ce5f8524f84521d95a0616ac38373076a9b42027e73c88c8bd3f1 | 0492ae6a41a4964b6712f6f474446b5c3bbdbe5abd75f53636e878610419ea02 | {
"transfer": 0.3060381514565323,
"nontransfer": 0.6939618485434678
} | {
"soft_targets": {
"(A)": 0.3060381514565323,
"(B)": 0.6939618485434678
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": -0.818707213572159
} | 1.750504 | -0.818707 | 0.306038 | 0.693962 | 0.036274 | 2.71884 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c... | (A) | train | 34cb17c27699c7fd4acd15706703cadc48f763f17b0826a8e1e17fd11886be07 | f7b7794bf4eb18ae582387973ac4eb2dac7e0b967b74e5f746fcd61c5c052edd | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1 | ["direct_hf","oral_bioavailability","%","systemic_availability"] | oral_bioavailability | c78d9f5383a60415cfeb5890e6c06094c7969513b26382c79e72afc62a12c2a1 | 120833 | 21057 | 00009d9b050ce5f8524f84521d95a0616ac38373076a9b42027e73c88c8bd3f1 | fdc62037ae9cdc1aba51eddd29f3774426462a8f595a4c74507da1af8098d222 | {
"transfer": 0.8682380731695131,
"nontransfer": 0.13176192683048693
} | {
"soft_targets": {
"(A)": 0.8682380731695131,
"(B)": 0.13176192683048693
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": 1.8854692453462951
} | 0.518668 | 1.885469 | 0.868238 | 0.131762 | 0.036274 | 2.71884 | null | true | null | null |
You are comparing two molecules for oral bioavailability.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCC... | (A) | train | 34cb17c27699c7fd4acd15706703cadc48f763f17b0826a8e1e17fd11886be07 | a76b3a7a165c6d08c0ef21539997e4daef04b068a021818469902495c9d8983d | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 | ["direct_hf","oral_bioavailability","%","systemic_availability"] | oral_bioavailability | bf2e05198f66b518bd4b40bd72811ce29bfc69bb8aa02621e8de5edb59e3ef00 | 120833 | 126236 | 00009d9b050ce5f8524f84521d95a0616ac38373076a9b42027e73c88c8bd3f1 | 8f95f8d648938c157dfb3e5a268f382ca598f901313742b23d9e79c3e2af2a90 | {
"transfer": 0.9536497535227418,
"nontransfer": 0.04635024647725816
} | {
"soft_targets": {
"(A)": 0.9536497535227418,
"(B)": 0.04635024647725816
},
"groups": {
"assay_concept": "oral_bioavailability"
},
"target_z": 3.0240698596277493
} | 0 | 3.02407 | 0.95365 | 0.04635 | 0.036274 | 2.71884 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>O=C(O)c1ccnc(N2CC... | (B) | train | 620dfdc3ebfb5a7ef3f3eac3f7f9ea0843e967e076cba206a3cd2e530f11f18b | 7bf319ccd97bf292a2ca6ed557ea968a99c8e486aaf2cdd5e7c50fa2888d5b9b | O=C(O)CCCC[C@@H]1CCSS1 | O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1 | ["oral_exposure","cmax","%"] | oral_exposure | 6b7aeba6b57828844bdd89aeb93ca36baadefb74dcdb93e44aee4fe22a018913 | ext_55 | ext_11 | 00577f834c787d986f8c5a805271a672966bc91188f500f1961b746530c46955 | 76929a5430ee5bf08b8d74a0af1b94360104a88b463abf0e8d8326a3fc565226 | {
"transfer": 0.00001255417090762676,
"nontransfer": 0.9999874458290924
} | {
"soft_targets": {
"(A)": 0.00001255417090762676,
"(B)": 0.9999874458290924
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": -11.285445050113358
} | 4.948735 | -11.285445 | 0.000013 | 0.999987 | 0.039276 | 2.071 | null | true | null | null |
You are comparing two molecules for an oral systemic exposure endpoint.
Estimate how well the known measurement for Molecule A transfers to Molecule B. Greater expected
agreement relative to typical variation in this assay context means stronger transfer.
Molecule A (retrieved measurement)
- <SMILES>OCCOCCN1CCN(C2=Nc... | (A) | train | 620dfdc3ebfb5a7ef3f3eac3f7f9ea0843e967e076cba206a3cd2e530f11f18b | ce33bd64ace5bceb2f20fc1bc9f108f3585aead49cb30114857a0e1f67d75ef8 | O=C(O)CCCC[C@@H]1CCSS1 | OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | ["oral_exposure","cmax","%"] | oral_exposure | ec566433180c278aa8b3a7c0fd5579126ea8193259265fab00f1928d6947af02 | ext_55 | ext_42 | 00577f834c787d986f8c5a805271a672966bc91188f500f1961b746530c46955 | 0b55b47d192d93ab4a0d8c90069bf007e0ab778d47297beb9a3237d1fb56c662 | {
"transfer": 0.6539868614673472,
"nontransfer": 0.3460131385326528
} | {
"soft_targets": {
"(A)": 0.6539868614673472,
"(B)": 0.3460131385326528
},
"groups": {
"assay_concept": "oral_exposure"
},
"target_z": 0.6366105147814262
} | 0.835501 | 0.636611 | 0.653987 | 0.346013 | 0.039276 | 2.071 | null | true | null | null |
End of preview. Expand in Data Studio
Assay Transfer Raw Pair V10 Intern
V10 is a flat, Intern-compatible assay-transfer dataset built from the
starling_txagent_eligible_v6 source. It reserves the union of TxAgent's random and scaffold
held-out molecule identities before constructing evaluation pairs, keeping every reserved molecule
out of train. Validation and test may overlap with each other, but neither can overlap train.
Targets and pair selection
Each row asks whether a retrieved assay record (Molecule A, value visible) transfers to a query
record (Molecule B, value hidden). Calibration is independent within every pair_bucket_key:
the bucket's standardized pairwise-distance 5th percentile maps to target_a = 0.95, its 95th
percentile maps to target_a = 0.05, and a sigmoid interpolates between them with unrestricted
tails. Small buckets' reference distributions use every unordered record pair; larger buckets use
a deterministic sample capped at 10,000 pairs. The per-row calibration_distance_p05 and
calibration_distance_p95 columns make this calculation auditable.
Ordinary benchmark rows exclude the uncertain middle: transfer rows require target_a > 0.6, and
nontransfer rows require target_a < 0.4. Prompts describe stronger transfer as greater expected
agreement relative to typical variation in the matched assay context; they do not expose numerical
target thresholds.
Ordinary pairs draw from the union of ranking-touched records and the full reserved record pool. Ranking anchors use 20 same-bucket candidates. Test targets 20 Fg anchors and 50 for each other concept. Validation achieves 6 of its 10 requested Fg anchors; this best-effort shortfall is an accepted release property. Every other ranking target is met.
Splits
- train: 951,439 flat directed pairs.
- validation / test: 900 ordinary comparisons each. Fg has 50 transfer and 50 nontransfer; every other concept has 100 of each label.
- validation_ranking: 2,120 rows (106 anchors × 20 candidates).
- test_ranking: 4,400 rows (220 anchors × 20 candidates).
All five splits share one schema. There is no offline packing plan; SFT performs packing at train
time. Intern compatibility is pinned to jiosephlee/Intern-S1-mini-lm revision
fcb667c380ae01f57693a45b4b5c2d331052a107.
pairwise_distance_quantiles.json contains the pinned per-bucket calibration artifact used by the
release.
The reserved pool contains 852 molecules. The final source-record split counts are 158,747 train, 38,235 validation, and 38,447 test. Validation/test molecule overlap is allowed and contains 416 molecules in this release; generated train/evaluation molecule overlap is zero.
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