Spreadsheet: de5c973f-ee82-4544-a6e4-17266efcc220
Sheet: Sheet1

Table S8. Complete MRC VS DUD benchmark. | Unnamed: 1 | Unnamed: 2 | Unnamed: 3 | Unnamed: 4 | Unnamed: 5 | Unnamed: 6 | Unnamed: 7
Protein Target Swiss-Prot ID | DUD Name | Conformers | Binders | Decoys | Total Ligands | Ratio Binders/Decoys | PDB IDs
P12821_ACE_HUMAN_643_1231 | ace | 9 | 49 | 1797 | 1846 | 0.027268 | 3bkk,1uze,3l3n,3bkl,1o86,2oc2,1uzf,2iul,2xy9
P04058_ACES_TORCA_22_560 | ache | 20 | 107 | 3892 | 3999 | 0.027492 | 1eve,1h22,1ut6,1e66,1odc,1zgb,1zgc,1dx6,1gpn,1w4l,1gpk,1u65,1gqr,2ack,1cfj,1qti,1vot,1ea5,1w6r,1h23
P56658_ADA_BOVIN_2_357 | ada | 13 | 39 | 927 | 966 | 0.042071 | 1wxy,1ndv,1v7a,1ndz,1v79,1ndw,1krm,1ndy,1o5r,1qxl,1uml,1vfl,2e1w
P15121_ALDR_HUMAN_1_316 | alr2 | 19 | 26 | 995 | 1021 | 0.026131 | 1pwl,1t40,1el3,2nvc,1iei,1z3n,2ikj,1us0,2fzb,2i16,2iki,2pev,2nvd,1z89,1pwm,1x97,1x98,2agt,2ikg
P00811_AMPC_ECOLI_20_377 | ampc | 23 | 21 | 786 | 807 | 0.026718 | 1kvl,1kvl,1xgj,1xgi,1xgi,1l2s,2hds,2hds,2hdu,1c3b,1fcm,1fcn,1fco,1fsw,1fsy,1ga9,1i5q,1iel,1iem,1kds,1kdw,1ke0,1ke3
[NAME] | ar | 27 | 79 | 2854 | 2933 | 0.02768 | 2ax6,1z95,3b5r,3b66,3b67,3b68,2oz7,2pnu,1xnn,2hvc,3rlj,3rll,2ylo,1gs4,3b65,3g0w,2amb,2pip,2ihq,2ax7,2nw4,2ax9,2ax8,1i38,1xow,2axa,2q7k
P24941_CDK2_HUMAN_1_298 | cdk2 | 20 | 72 | 2074 | 2146 | 0.034716 | 1ckp,1g5s,1h00,1h01,1ykr,2b54,2fvd,1h08,1oir,2b52,2b55,2bhh,1gij,1h1s,1ke7,1oiu,1pye,1r78,1urw,2c5y
P22734_COMT_RAT_44_264 | comt | 4 | 11 | 468 | 479 | 0.023504 | 1h1d,1jr4,2cl5,1vid
P00374_DYR_HUMAN_2_187 | dhfr | 20 | 410 | 8367 | 8777 | 0.049002 | 1s3u,1pd8,1mvs,1s3w,1boz,1kms,1kmv,1dlr,1dhf,1s3v,1pd9,1mvt,1u71,1dls,1drf,1hfp,1hfq,1hfr,1ohj,1ohk
P00533_EGFR_HUMAN_695_1022 | egfr | 4 | 475 | 15996 | 16471 | 0.029695 | 1m17,1m14,1xkk,2gs7
P03372_ESR1_AG_HUMAN_302_551 | er_agonist | 4 | 67 | 2570 | 2637 | 0.02607 | 2p15,1l2i,1zky,2fai
P03372_ESR1_ANT_HUMAN_302_551 | er_antagonist | 14 | 39 | 1448 | 1487 | 0.026934 | 2ouz,3ert,1uom,1sj0,1xp9,1xpc,1yim,1err,1xp1,1xp6,1xqc,2jfa,1yin,2ayr
P00742_FA10_HUMAN_127_476 | fxa | 20 | 146 | 5745 | 5891 | 0.025413 | 1nfu,1nfy,2j2u,2j34,2j38,1f0r,1f0s,1iqm,1xka,2cji,2d1j,2j94,2j95,2uwo,1lpk,1lpz,1nfw,2bok,2uwl,2uwp
P11362_FGFR1_HUMAN_456_765 | fgfr1 | 4 | 120 | 4550 | 4670 | 0.026374 | 1agw,1fgi,1fgk,2fgi
P04150_GCR_HUMAN_504_777 | gr | 2 | 78 | 2947 | 3025 | 0.026468 | 1m2z,1nhz
P04035_HMDH_HUMAN_428_885 | hmga | 13 | 35 | 1480 | 1515 | 0.023649 | 1hwi,1hwi,1hwj,1hwl,1hwk,1dq8,1dqa,1hw8,1hw8,1hw9,2q1l,2q6b,2q6c
P07900_HS90A_HUMAN_3_235 | hsp90 | 20 | 37 | 979 | 1016 | 0.037794 | 1uyf,1uye,2h55,1uyd,2byi,2fwy,2fwz,1uy6,1uyi,1uym,1yc1,2bsm,2uwd,1uyh,2bt0,2byh,2cdd,1uyc,1uyk,1uy9
P0A5Y6_INHA_MYCTU_1_269 | inha | 20 | 86 | 3266 | 3352 | 0.026332 | 2h7m,2h7n,2h7p,2b37,2h7l,2h7i,1eny,1p45,2aq8,2aqh,2aqi,2aqk,2b35,2h9i,2idz,2ie0,2ieb,2ied,2nsd,2ntj
P03176_KITH_HHV11_43_376 | tk | 20 | 22 | 891 | 913 | 0.024691 | 1ki4,1e2n,1e2k,1of1,1e2p,1e2m,1e2h,1e2l,1e2i,1e2j,1ki2,1ki3,1ki6,1ki7,1ki8,1kim,1p7c,1p7c,1qhi,2ki5
P08235_MCR_HUMAN_720_984 | mr | 11 | 15 | 636 | 651 | 0.023585 | 2aa2,2aax,2ab2,1ya3,1y9r,2aa7,2aa5,2a3i,2aa6,2abi,2oax
P47811_MK14_MOUSE_2_359 | p38 | 19 | 454 | 9141 | 9595 | 0.049666 | 1w83,1yw2,2gtn,1wbn,2bal,2ghl,2gtm,1a9u,1m7q,1wbs,1wbt,1zz2,2baj,2ewa,2gfs,2ghm,1w82,1bl7,1wbv
P27907_NRAM_INBBE_76_465 | na | 12 | 49 | 1874 | 1923 | 0.026147 | 1b9v,1b9t,1b9s,1inf,1ivb,1a4g,1a4q,1inv,1nsb,1nsc,1nsd,1vcj
P26446_PARP1_CHICK_652_1011 | parp | 6 | 35 | 1351 | 1386 | 0.025907 | 1efy,2pax,1pax,1a26,2paw,3pax
O76074_PDE5A_HUMAN_533_863 | pde5 | 12 | 88 | 1978 | 2066 | 0.044489 | 1xoz,2chm,1tbf,1uho,1rkp,1udt,1xp0,1t9r,2h42,1t9s,2h40,2h44
P05979_PGH1_SHEEP_23_594 | cox1 | 3 | 25 | 911 | 936 | 0.027442 | 2ayl,1q4g,1eqg
Q05769_PGH2_MOUSE_16_569 | cox2 | 2 | 426 | 13289 | 13715 | 0.032057 | 3pgh,1cvu
[NAME] | pnp | 19 | 50 | 1036 | 1086 | 0.048263 | 2ai2,1v48,1lv8,1a9p,1a9o,1lvu,1a9q,1a9r,1a9s,1a9t,1b8n,1b8o,1fxu,1pbn,1vfn,2ai1,2ai3,3pnp,4pnp
P03366_POL_HV1B1_599_815 | hivrt | 10 | 43 | 1519 | 1562 | 0.028308 | 2be2,1ep4,1s9e,1c1b,1c0u,1jla,1c1c,1tkt,1rt1,1rev
P06401_PRGR_HUMAN_676_933 | pr | 6 | 27 | 1041 | 1068 | 0.025937 | 1a28,2ovh,1sr7,1sqn,1zuc,2ovm
P08179_PUR3_ECOLI_1_212 | gart | 4 | 40 | 879 | 919 | 0.045506 | 1c3e,1c2t,1gar,2gar
P00489_PYGM_RABIT_3_843 | gpb | 20 | 52 | 2140 | 2192 | 0.024299 | 2iei,1c50,1wut,1wv0,1wv1,1z6p,1c8k,1c8l,1e1y,1wuy,2amv,2ieg,1z62,1uzu,1k06,2gm9,2gj4,1fu4,1xkx,1xl1
P19793_RXRA_HUMAN_221_462 | rxr_alpha | 12 | 20 | 750 | 770 | 0.026667 | 1rdt,1mvc,1xvp,1fm6,1k74,1fm9,1g1u,1g5y,1g5y,2p1t,2p1u,2p1v
P12931_SRC_HUMAN_252_536 | src | 8 | 159 | 6319 | 6478 | 0.025162 | 2bdf,2bdj,1yol,1y57,2h8h,2src,1yi6,1yoj
P00734_THRB_HUMAN_364_622 | thrombin | 20 | 72 | 2456 | 2528 | 0.029316 | 1ktt,1k22,1mu6,2bxt,2jh0,1bhx,1d4p,1g32,1mu8,1mue,1o5g,1qbv,1t4u,1tom,1zgi,2a2x,2feq,2fes,2jh5,2jh6
P00760_TRY1_BOVIN_63_243 | [NAME] | 20 | 49 | 1664 | 1713 | 0.029447 | 1f0t,1v2o,1y59,1y5a,1y5b,1y5u,1k1p,1qb6,1g36,1o2r,1o2u,1qbn,1v2n,1k1l,1mtw,1o2t,1az8,1bjv,1f0u,1gj6
P35968_VGFR2_HUMAN_810_1171 | vegfr2 | 8 | 88 | 2906 | 2994 | 0.030282 | 2p2i,1y6a,2p2h,1y6b,1vr2,1ywn,2oh4,2qu6