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
73546 CC1=NC2=C(CN(CC3C=CCC=C3)CN2C)C(C)N1CC(O)C1COC(C)C1 TargetDiff 5L8Y ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73547 CCC1CN2CC34COC(CC3C)C(O)(C(C)O)CC4C(NCC(C)(C)C)C2=NC(C(O)CCC(C)(C)F)=N1 TargetDiff 5L8Y ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73548 CCC1C(O)CCC/N=C2/C(NC3=Cc4cc(F)ccc4C(O)C3CCN)C3=NN4C(C)=NC=CC4=NC3N21 TargetDiff 5L8Y ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73549 CCC(O)Oc1nc(OC(C)COC(CCC(NC(C)=O)C(C)C)OC2OCCC2O)ccc1O TargetDiff 5L8Y ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73550 O=C(O)C1=CC(=C2CCC[C@H]2C(=O)NC2=CCC=CC2)[C@H](Cc2ccccc2)C=C1 TargetDiff 5L8Y ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73551 CC(C)C1=NC(C(=O)N2CCCC2)=NCC1S([O])([O])C1=NCC(O)=CC1 TargetDiff 5L8Y ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73552 CCCC1CCC(C2CCc3ccccc3N3CC(C4C3C(O)C(O)C4(C)C(O)CC)C(C)(O)NCC3=CC2C=CC3)N1O TargetDiff 5L8Y ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73553 CCC(=O)N1C2CCC3CC2C1C(NC(=O)COC1C=CCC(O)=C1)c1cccc(c1)C(C)C(C)C1=CC=C(O)C(O)C=C1N(O)C3=O TargetDiff 5L8Y ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73554 C=C[C@H]1CCCCN2CC3=C(O[C@H](C)C2)[C@@H](NC(=O)CCOC)C=CC3C2=NCCN2[C@@H]1N=C1CC=CC=N1 TargetDiff 5L8Y ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73555 CCC1C(CC(CN)NCCCc2cc3sc(C)cc3cn2)CCC2C(=O)CCC21 TargetDiff 6GFZ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73556 C=C(NC1=NC2C(CN)CC3C4=CC=CC=CC4C(C1)C32)OC(C)CCC.CC(O)Cl TargetDiff 6GFZ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73557 CN1NC(=N)[C@H]2C=C1CCN(C=O)C(C=NC(=O)N=C(CO)[C@@H]1CCC(F)C1)=C=C(c1ccc(O)cc1)CN2 TargetDiff 6GFZ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73558 CC(=O)CC(=O)N(Cc1ccccc1Cl)C1=NC(=C2C=CC=CC2)N=CC1.NCCCF TargetDiff 6GFZ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
73559 COc1ccc(C2NC(=O)C3CCCCC3N(C)C2COC(=O)O)cc1.FCF TargetDiff 6GFZ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73560 F.O=C(OCNN1C(=O)OC2C(CC3=CC=C(CO)C(O)C32)C1C(F)(F)C(=O)F)c1ccccc1 TargetDiff 6GFZ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

73546 to 73560 of 73725 items. Total 4915 pages.