DrugGen

Introduction

We evaluated the molecular generation methods and generated molecules using PoseBusters[paper]. Considering that PoseBusters is also suitable for evaluating molecular docking methods, we only retained indicators that may have reference significance in molecular generation and displayed all evaluation results on this page.

Section 1: An Overview of PoseBusters

Section 2: PoseBusters Filter Waterfall

The moleculars that cannot be Kekuleized have been excluded.

Section 3: Detailed Test Result Search

id smiles method pdb id PB valid mol pred loaded mol true loaded mol cond loaded sanitization all atoms connected bond lengths bond angles internal steric clash aromatic ring flatness double bond flatness internal energy protein ligand maximum distance minimum distance to protein minimum distance to organic cofactors minimum distance to inorganic cofactors minimum distance to waters volume overlap with protein volume overlap with organic cofactors volume overlap with inorganic cofactors volume overlap with waters
70531 O=C(O)C1=CC=C2C(C1)C(=O)N=NC2N1CCc2ccccc21 TargetDiff 5DQE ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70532 CNC(C)C1C(=O)C(c2ccccc2)c2ccccc21 TargetDiff 5DQE ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70533 CC(=O)C1CCCC(C2C=CCC(C(C)C3=CC=CCC=C3)=C2)C1C TargetDiff 5DQE ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70534 CC1=C2CCCN2CNC(C2CCCC2)C1 TargetDiff 5DQE ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70535 Fc1ccc(C2CC3C4=C(C5CCC(C6C=CCC=C6S)C5)COC4=NCN32)c(F)c1 TargetDiff 5DQE ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70536 CCC(N)=O.NCCC(CO)Oc1ccc(-c2ccc(F)c(F)c2)cc1 TargetDiff 5EPL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70537 CC=NCCOc1ccc(C)c([C@@H](C)C(=O)NOC=CN(CCCC=C(C)O)CCCCF)c1.CCNCC TargetDiff 5EPL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70538 CCCC1C=CC(OC2=CCC(CCNCC3CC(C(C)CC)NN3)S2)C=C1O.CNC=O TargetDiff 5EPL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70539 C=C(C)CCCSC=S.C=C(C)O.CC(CC=C=C1C=CN=CC1)CC=NCCO TargetDiff 5EPL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70540 CC(=O)NCC[C@@H]1CC(=C(N=CCC[C@H](CCC=CC2=CCCC=C2)CCCN)NN(C)C(=O)O)OC1=O.CC(N)=O TargetDiff 5EPL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70541 C#N.CCOC(=N)c1ccc(C(CCC2CCC(N)CC2)C2CCC(F)C2)cc1 TargetDiff 5EPL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70542 CC(=O)ONN(CC1=CCCC1)C1=NC(F)C(F)(F)C=C1.CN1CCCC1.N=C(F)F TargetDiff 5EPL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70543 CCCNCCCNC(=O)C[C@@H](C)C=NNCC=C(C)[C@@H](O)CCOC TargetDiff 5EPL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70544 CCC(N)=O.CCC1C=CC(=NC2=CC(N)C=CN2)C=C1.O=C(O)CCO TargetDiff 5EPL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70545 N[C@@H]1C2=NC(CC=C3CC(CNCC[C@@H]4CCC[C@@H]4O)C(=O)N3)=NC(=O)[C@H]2C[C@H]1O.OCF TargetDiff 5EPL ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

70531 to 70545 of 73725 items. Total 4915 pages.