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
65536 CC1CC(CN(C)CN)NC2(CCC(=O)C2)C1.CC1CCCC=C1O TargetDiff 5CS3 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65537 CC(O)C(C)CS.O=C1CCCN1.OC1=CCC=CC1.c1ccccc1 TargetDiff 5CS3 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65538 CC1CC(=O)CC1C1=C(NC(F)(F)F)NC(CN)C1.COC(C)=O TargetDiff 5CS3 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65539 Cc1ccccc1C(C1CCC2C1CCC(C)(O)C2CC(C)O)N1CCCC2=NC(c3ccccc3F)=CCC21 TargetDiff 6S4T ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65540 CC=c1nc2c(cc1C)=C(CC1=C(C)C(F)CC(OC(F)F)=C1F)[C@@H]1CC=CC=C[C@@H]21 TargetDiff 6S4T ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65541 C=C(Cc1ccc(C)c(F)c1)C(C)C.CC(N)(O)c1cccc(C2CCN2C2CCCC2)c1 TargetDiff 6S4T ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65542 CC(CO)CCC(C)C(C)C(C)C1CCC2=C(CC(=O)O2)C1CO TargetDiff 6S4T ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65543 CC(=O)Oc1ccc(CCC(=O)N2CC3C(=O)C(C)C=CN3C2=O)cc1.FC(F)(F)F TargetDiff 6S4T ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65544 C[C@@H](CC[C@@H](Cl)[C@@H]1CCCC[C@@H]1C=C[C@@H]1COCC(O)C1(C)C)CC(=O)O TargetDiff 6S4T ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65545 CO[C@@H]1C[C@@H](C(O)=C2C=C(C)C=CC2)C2C=CCC=CC2N(Cc2cccc(O)c2)N1 TargetDiff 6S4T ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65546 CCC1(O)CC2CC=C3C(=C2C(=O)N(C(C)c2cccc(C(F)(F)F)c2)C1)OC=CC3C(=O)O TargetDiff 6S4T ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65547 NN=C1CCCC(C(=O)O)[C@H]2OC[C@@H]3CO[C@@H](O3)[C@H]([C@H](O)C(=O)O)Oc3cnc1c2c3 TargetDiff 5CEQ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65548 CCOCCCC1CC(C)CC2=C3C(=C4C5=C(CN(CC)C5)NN4C31)C(=O)N2O TargetDiff 5CEQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65549 O=C1CCC2=C=C3C(CC4CCC(O)(CCC2)C34)/C2=N/N/C=C\C(=C=C2)CCCN1 TargetDiff 5CEQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65550 C(=C1C=CCC=C1)=C1C2=NN=CC=C3C=NC4CCCC1=C4C32 TargetDiff 5CEQ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

65536 to 65550 of 73725 items. Total 4915 pages.