Datasets:

SupraBench
/

SAMPL4-FEAT

name stringlengths 14 28	inchikey stringlengths 27 27	smiles stringlengths 15 38	true_logka float64 4.84 10.3	S_charge float64 0.54 0.71	S_hydrophobic float64 0.41 0.73	S_rigidity float64 0.37 1	S_desolvation float64 0.56 0.83	S_packing float64 0.39 1	S_occupancy float64 0 1	S_shape float64 0.79 0.97	S_conformer_diversity float64 0.44 0.7	S_boltzmann_concentration float64 0.3 1	S_portal float64 0.07 0.16	S_accessibility float64 0.14 0.16	S_orientation float64 0.05 0.97	S_bad float64 0.01 0.27	DockingScore float64 -90.32 -44.1	Pose_Energy float64 0.15 0.47	Distance_to_Cavity_Center float64 0.48 5.38	Distance_to_Portal float64 0.73 2.82	Insertion_Depth float64 -2.37 2.77	Packing_Coefficient float64 0.39 0.62	Occupancy float64 0 1	Hydrophobic_Occupancy float64 0 1	Shape_Complementarity float64 0 1	Steric_Clash float64 1 4	Guest_CB7_Min_Distance float64 1.77 1.87	Portal_Compatibility float64 0.07 0.16	Positive_Center_to_Portal_Distance float64 1.54 2.99	Positive_Center_Orientation float64 0.05 0.97	Charge_Accessibility float64 0.14 0.16	Portal_Facing_Accessibility float64 0.12 1	HBond_Count float64 1 2	HBond_Geometry float64 1.93 4.95	Carbonyl_Oxygen_Contact_Count float64 13 24	Hydrophobic_Contact float64 0 27	Polar_Contact_Penalty float64 0 1	Bad_Group_Portal_Exposure float64 1 3
1-Adamantylamine	NGGRFWRIBLQVEP-QPIHLSAKSA-O	C1[C@@H]2CC3C[C@H]1CC3(C2)[NH3+]	10.33	0.5461	0.6795	1	0.8345	0.8666	1	0.9535	0.6967	0.3	0.0864	0.1558	0.9226	0.0102	-51.4196	0.4422	1.1069	1.8453	1.8346	0.5197	1	1	0.9	2	1.8428	0.0864	1.6636	0.9226	0.1558	1	1	1.9418	19	22	0	1
2-Norbornylamine (exo)	JEPPYVOSGKWVSJ-XVMARJQXSA-O	C1C[C@@H]2C[C@H]1C[C@@H]2[NH3+]	8.14	0.5457	0.6169	1	0.8345	0.5619	0.8017	0.9274	0.697	0.3	0.0924	0.1475	0.913	0.0207	-48.15	0.3408	1.4891	1.4523	1.495	0.4389	0.8277	0.8017	0.875	2	1.8454	0.0924	1.8313	0.913	0.1475	1	1	1.9596	16	18	0	1
2-Norbornylamine (endo)	JEPPYVOSGKWVSJ-RRKCRQDMSA-O	C1C[C@@H]2C[C@H]1C[C@H]2[NH3+]	8.14	0.5459	0.6166	1	0.8345	0.5619	0.8017	0.9047	0.7005	0.3	0.1018	0.1489	0.9043	0.0405	-48.3266	0.3386	1.4678	1.4526	1.4382	0.4389	0.8017	0.8017	0.875	2	1.8722	0.1018	1.9664	0.9043	0.1489	1	1	1.9689	16	18	0	1
Cyclooctylamine	HSOHBWMXECKEKV-UHFFFAOYSA-O	C1CCCC(CCC1)[NH3+]	9.24	0.5436	0.6767	1	0.8345	0.906	0.9533	0.9238	0.4621	0.935	0.1131	0.1441	0.8879	0.0481	-52.7854	0.4504	1.5352	1.4854	1.4689	0.5334	0.9533	0.9533	0.8889	2	1.8211	0.1131	2.2154	0.8879	0.1441	0.659	1	1.9399	19	22	0	1
3-Hydroxy-1-adamantylamine	DWPIPTNBOVJYAD-BQKDNTBBSA-O	C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)O)[NH3+]	8.5	0.5389	0.6647	1	0.6471	0.9991	1	0.9677	0.7003	0.3	0.0732	0.1444	0.9323	0.0139	-53.1799	0.4728	0.6945	2.2784	2.32	0.6064	1	1	0.9167	1	1.8136	0.0732	1.5513	0.9323	0.1444	1	2	3.7269	24	24	1	2
Isoborneolamine	MDFWXZBEVCOVIO-WEDXCCLWSA-O	C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2[NH3+]	9.75	0.542	0.7308	1	0.8345	0.9924	1	0.9685	0.5277	0.3	0.0694	0.1385	0.9113	0.0117	-52.6794	0.4597	0.6223	2.3067	2.3679	0.6186	1	1	1	2	1.8474	0.0694	1.5365	0.9113	0.1385	1	1	1.9653	24	27	1	1
Cycloheptylamine	VXVVUHQULXCUPF-UHFFFAOYSA-O	C1CCCC(CC1)[NH3+]	8.65	0.546	0.6341	1	0.8345	0.6986	0.8017	0.9065	0.5039	0.4274	0.1178	0.157	0.8948	0.0526	-61.2186	0.3732	1.4987	1.5141	1.4606	0.4729	0.8017	0.8017	0.875	2	1.8292	0.1178	2.1278	0.8948	0.157	1	1	1.9425	20	18	0	1
Cyclohexylamine	PAFZNILMFXTMIY-UHFFFAOYSA-O	C1CCC(CC1)[NH3+]	7.4	0.5465	0.5959	1	0.8345	0.4634	0.702	0.9175	0.5157	0.3741	0.1198	0.1503	0.8869	0.0286	-44.095	0.3021	1.7727	1.2629	1.1904	0.414	0.702	0.702	0.8571	2	1.8537	0.1198	2.2476	0.8869	0.1503	0.5571	1	2.4643	17	16	0	1
Neopentylamine	XDIAMRVROCPPBK-UHFFFAOYSA-O	CC(C)(C)C[NH3+]	7.04	0.5453	0.5615	1	0.8345	0.39	0.6282	0.9175	0.4836	0.3	0.0964	0.1437	0.9122	0.0276	-44.5659	0.2584	1.8285	1.2417	1.2089	0.3942	0.6282	0.6282	0.8333	2	1.7958	0.0964	1.9362	0.9122	0.1437	1	1	1.9744	15	15	0	1
p-Xylylenediamine	ISKQADXMHQSTHK-UHFFFAOYSA-P	c1cc(ccc1C[NH3+])C[NH3+]	7.26	0.706	0.5573	0.6703	0.5587	0.8815	0.7198	0.792	0.5823	0.4171	0.1595	0.1613	0.0538	0.2182	-61.6497	0.3945	0.4803	2.8199	2.7699	0.5246	0.7458	0.7198	0.8	4	1.8299	0.1595	2.9856	0.0538	0.1613	0.1233	2	4.9454	19	13	0	2
1-(2-Aminoethyl)piperazine	IMUDHTPIFIBORV-UHFFFAOYSA-Q	C1C[NH+](CC[NH2+]1)CC[NH3+]	5.79	0.702	0.408	0.6703	0.6377	0.903	0	0.8064	0.5387	0.75	0.1349	0.1486	0.9684	0.2077	-90.3214	0.2113	5.1587	2.291	-2.1311	0.5322	0	0	0	3	1.7731	0.1349	2.5777	0.9684	0.1486	0.8228	2	3.8306	20	0	0	3
trans-1,2-Diaminocyclohexane	SSJXIUAHEKJCMH-PHDIDXHHSA-P	C1CC[C@H]([C@@H](C1)[NH3+])[NH3+]	6.3	0.7052	0.4956	1	0.5587	0.6865	0	0.9499	0.6151	0.9908	0.1213	0.1446	0.9351	0.0146	-65.2894	0.1519	5.3789	2.5011	-2.3661	0.4699	0	0	0	4	1.8667	0.1213	2.362	0.9351	0.1446	0.7669	2	3.9364	13	0	0	2
4-Aminocyclohexanol (trans)	IMLXLGZJLAOKJN-IZLXSQMJSA-O	C1[C@@H](CC[C@H](C1)O)[NH3+]	5.79	0.5412	0.5276	1	0.6471	0.5904	0.5504	0.9054	0.5992	0.9961	0.1429	0.1521	0.8733	0.0471	-47.6018	0.3205	2.2159	0.7349	0.7277	0.446	0.6323	0.5504	0.75	2	1.8025	0.1429	2.7025	0.8733	0.1521	0.3127	1	1.9277	17	12	1	2
6-Amino-1-hexanol	SUTWPJHCRAITLU-UHFFFAOYSA-O	C(CCCO)CC[NH3+]	4.84	0.5399	0.5436	0.3679	0.6471	0.7473	0.6282	0.8481	0.4373	0.8281	0.1526	0.1553	0.8907	0.2699	-46.3468	0.3657	0.9519	1.9761	1.9735	0.4855	0.7101	0.6282	0.75	3	1.8652	0.1526	2.9363	0.8907	0.1553	0.3145	2	2.9856	16	14	1	2

SAMPL4-FEAT

Physics- and docking-derived feature table for the 14 CB[7] (cucurbit[7]uril) guest molecules of the SAMPL4 host–guest blind prediction challenge.

Each row is one guest, identified by molecular name, InChIKey, and SMILES, followed by a set of normalized interpretable scores (S_*) and the raw physics/docking descriptors they are derived from.

Columns (41)

Identity + label (4)

name — common name of the guest
inchikey — standard InChIKey
smiles — protonated SMILES used for docking
true_logka — measured association constant logKa (base-10). Official SAMPL4 CB[7] experimental values (Isaacs lab; ITC/NMR), converted from ΔG via logKa = −ΔG/(2.303·RT) at 298 K. Source: SAMPL4 host–guest challenge, DOI 10.1007/s10822-014-9735-1. Note: SAMPL4 reports a single value for 2-norbornylamine, so its exo/endo rows share logKa = 8.14.

Normalized scores (13) — S_* in [0, 1] S_charge, S_hydrophobic, S_rigidity, S_desolvation, S_packing, S_occupancy, S_shape, S_conformer_diversity, S_boltzmann_concentration, S_portal, S_accessibility, S_orientation, S_bad

Raw physics / docking descriptors (24) DockingScore, Pose_Energy, Distance_to_Cavity_Center, Distance_to_Portal, Insertion_Depth, Packing_Coefficient, Occupancy, Hydrophobic_Occupancy, Shape_Complementarity, Steric_Clash, Guest_CB7_Min_Distance, Pose_RMSD_to_Template, Portal_Compatibility, Positive_Center_to_Portal_Distance, Positive_Center_Orientation, Charge_Accessibility, Portal_Facing_Accessibility, HBond_Count, HBond_Geometry, Carbonyl_Oxygen_Contact_Count, Hydrophobic_Contact, Polar_Contact_Penalty, Bad_Group_Portal_Exposure, Desolvation_Penalty

Guests (14)

1-Adamantylamine · 2-Norbornylamine (exo) · 2-Norbornylamine (endo) · Cyclooctylamine · 3-Hydroxy-1-adamantylamine · Isoborneolamine · Cycloheptylamine · Cyclohexylamine · Neopentylamine · p-Xylylenediamine · 1-(2-Aminoethyl)piperazine · trans-1,2-Diaminocyclohexane · 4-Aminocyclohexanol (trans) · 6-Amino-1-hexanol

Usage

from datasets import load_dataset

ds = load_dataset("SupraBench/SAMPL4-FEAT", split="test")
print(ds[0]["name"], ds[0]["inchikey"], ds[0]["DockingScore"])

Citation

Muddana, H. S., et al. The SAMPL4 host–guest blind prediction challenge: an overview. J. Comput. Aided Mol. Des. (2014). https://pubmed.ncbi.nlm.nih.gov/24459881

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10.3 kB