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
65311 CC(=CO)C[C@@H]1CCN(C(=O)O[C@@H]([C@@H](O)C[C@@H]2C(=O)NC(CC(N)=O)[C@H]2O)[C@H](O)[C@@H]2C[C@@H](O)C(=O)C3=C(CO)NCN3C2)C[C@@H]1CCc1c(F)nc(C)c(C(=O)O)c1C.O=P(O)(O)O TargetDiff 5D6J ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65312 COC(=O)C(CC(=O)O)OCCCC(O)C(O)CCC(=O)NC(=O)C(C(=O)N1CCCN1)c1cccc(C)c1.O=P(O)(O)O TargetDiff 5D6J ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65313 NC(CP(=O)(O)O)C(O)CNC1OC(C2CCCN(C(=O)CO)CC2)C2Cc3cccnc3CCC12 TargetDiff 5D6J ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65314 CC[C@@H](C=N[C@H]1C[C@H]2[C@H](C(=O)NC(=N)C(=O)O)O[C@@H]1C2(O)O)C1=NC=C(C)CC=N1 TargetDiff 5D6J ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65315 C[C@@]1(O)C(=CO)[C@@H](O)CC[C@@H]1CO[C@H](CNC[C@@H](CC(=O)CCCN)[C@H](N)C(=O)S)CN1C=NC=C[C@@H]1C1=CCC=CC1 TargetDiff 5D6J ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65316 CC(C)C1C=CC(CNS2(O)OC(=O)C3C(O)=CCC=C32)C(O)=C1 TargetDiff 5D6J ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65317 COc1ccc2c(c1)C(CC1CCC(O)=C(CC(=O)OCCP(=O)(O)OC)C1)CO2 TargetDiff 5D6J ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65318 N#CC1CC(ONCC2COc3ccccc32)=C(Oc2ccccc2)C1.N=CNc1ccccc1 TargetDiff 4W9F ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65319 CCC(CC)CNC(=O)C(C(=N)NC1=CCC=CC1)C1=NC(=O)C(C(O)C2CCCCN2)C(F)=C1.CCCO TargetDiff 4W9F ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65320 C[C@@H](C1=CNC(O)(O)CN1)[C@@H](O)CC=NC1=CC(C2=NNC=CC2)C=CC1 TargetDiff 4W9F ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65321 Cc1ccc(NC(=O)N2CCC(CCO)CC(O)C2)cc1.OCCCO TargetDiff 4W9F ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65322 CCC(C)C(C)C1(O)Nc2nc(C(N)=O)ccc2C2=NN(C3C=NCC=C3C)CCN21.CCC1=NNN=CC1 TargetDiff 4W9F ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65323 CCCCc1ccc(CCC2CCNCC2)cc1.NC(=O)CC=CC1CCC(F)[C@@H](C=CC2CCCC2)C1 TargetDiff 4W9F ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65324 CCOC1=CC(CC(C)(C)C)C2CN(c3cccnc3)C(c3ccc(Cl)cc3)=NC2=C1.Cc1ccccc1 TargetDiff 4W9F ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65325 F.F.O=C(O)C1=C2C=CCC=C2C(OCC2CNC(=O)N2C(=O)NC(OC(=O)N2C=CCCN2)C(F)F)S1 TargetDiff 4W9F ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

65311 to 65325 of 73725 items. Total 4915 pages.