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
73396 COC(c1ccccc1)N1N=C2N=CN(C)C=C2C2C3=C(CC21)C1CCOC1CC3 TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73397 CN1CCCCCCNCC(O)COC2=CC3=C4C5=C(CN4CC3=CC2)C2=C(C5)C3=C2N=CC2=C(CC(C)(O)C2)C31 TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73398 CC1C2CN=C(C2)NCC2=CC(C=CC2c2ccc(C(=O)O)cc2)NC(=O)CCNC1CN TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73399 Cc1nc2c3c4c(nnc3n1)CC(C4)N1CC(NCN(C)c3cccc(n3)NN2)OCC2CC(C1=O)N(C)CCCC2O TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73400 O=C1N=C2C=CC=C3C2C2=C(OC4CCCCC34)C(F)=C(NC3C=CCC(Cl)=C3)C12 TargetDiff 4IWQ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73401 CN1CC2C3CCCC3=CC3(O)CCC4C(=O)NCC5=CC(N=CC(c6ccc(N)cc6)=C5)C(=N)NCCNc5cc4c(c1c5)N23 TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73402 CCCC1=C(C(N)=O)C(NC2=C3SCCC3=CC(C)C=C2)=C(CC)C1=O TargetDiff 4IWQ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73403 COC1=CCC(C=C=CC2NC(=O)N(C3CC(=O)C3)C(C)N(C)CC(F)(F)C(F)C=C=C2CC2=NC(c3cccc(Cl)c3)=NNN2)=CC2=C3C=CCC=CC3OC12 TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73404 N=CP(O)(C[PH](=O)S(F)(PCN)N(N)OCN)(NON)SF TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73405 CC(C)C12CCCCCC3C(CCN3C)C(=O)NC3=C4C(=C(C5CCC6=NCCCN65)C5=CC6=C(C(C1)C54)C2CCC6)OC3 TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73406 CC1C2CCC(O)C1C1=CNCCC(C1)C1=C3CC4=C5C(=NC=CC5C2O)N=C4N3C2=CCC=CC2=C1 TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73407 NC(=O)C1C(OC2=CC(F)=CCC=C2)=CC2C=C1C(=O)CCc1ccc3c(c1)C1C(=CN=C3)NC3=C1C(N3)N2 TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73408 C[SH]1(O)(O)CCC(CCCC2CNC3=C2C2=C(CC(=N)N3)CC(C3CN(CO)C3CO)C2=O)O1 TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73409 CCN(CCNO)C1CC2=NC3=NNC(=O)C4=C5NC(C)CC(C6OCCC6O)N5C(=NC2=C1C)C34 TargetDiff 4IWQ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
73410 CCCN(C(=O)O)C1=C(C)CC2=C1C1CNCC(C(C)O)N=C1C2 TargetDiff 4IWQ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

73396 to 73410 of 73725 items. Total 4915 pages.