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
69106 CC1CCC(CNC(CC2C=CCC=C2F)OC(=O)C2C=CC(F)=C(C(=O)O)C2)O1 TargetDiff 4TOS ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69107 CC1C=C2C3=C(CC=C(Cl)C3)ON2C(SCCC(C)S(N)(O)O)C1 TargetDiff 4TOS ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69108 O=C(NC(=O)C1CCN2CCCCC12)C1=C=c2ccc(F)cc2=NC(S(O)(O)c2ccc(F)cc2)=N1 TargetDiff 4TOS ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69109 CNC(=O)c1cccc(NC(C2=CCCS2)C(O)C(O)C2=NC3C=NCC=C3N2)c1 TargetDiff 4TOS ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69110 NC(=O)C(O)c1c(NC2=C(NC(=O)C3CC4=C(C3)C(F)(F)CC4)C=CC(F)C(F)=C2)ccc(O)c1O TargetDiff 4TOS ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69111 OC(CN(O)CC1CCCOC=C=C1c1ccc(C2CCC(c3ccccc3)N2)cc1)C1CCCNCCC1 TargetDiff 4TOS ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69112 CCC1CCC(C)(NCC(=O)N2CC(NC(=O)C3C=CC=CC=C3)c3cc(F)ccc32)C1 TargetDiff 4TOS ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69113 CCC1=CC(C2CN(C(N)(O)F)C(=O)C=C=C3C=CCC=C32)C=CC1C(=O)N1CCC(C(O)C2=CCC=CC2)C1(O)C(=O)O TargetDiff 4TOS ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69114 CC(=O)N1CC2C=C(C3COC4=CC(Cl)CC(=C4)C(Cc4cccc5c4C(CO)C(=O)N(C)C5)C(=O)S3(O)O)C=CN2C1 TargetDiff 4TOS ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69115 CCC(CC(O)C1C=CC(OC)=C(C(C)C(O)c2ccc(F)cc2S(O)(O)O)C1F)n1ncc(=O)n(C)c1=O TargetDiff 4TOS ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69116 CCCCN(CCNC(=O)CCC)C(=O)OC(O)c1cnc2cccnc2c1 TargetDiff 4TOS ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69117 CC(=O)NC1CCC2OC3C(CO)OC(NC4OC5=C6C(=NCN=C64)CC=C5)C3C2C(O)(O)C1 TargetDiff 4TOS ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69118 O=C1OC(F)CC1=CNC1=C2C=CCC=C2N1NC(=O)c1ccc(Cl)cc1 TargetDiff 4TOS ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69119 Cc1ccc2c(c1)NC(c1ccccc1CNC1CNC(C)C1)C(=O)N2 TargetDiff 4TOS ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69120 CC1=CC2C3=CC1C1NNC4=C1C(CC4C(C)N)C(=O)NC(C)C(O)CC1CC(O)CCC1C3NC2(O)O TargetDiff 6NP2 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

69106 to 69120 of 73725 items. Total 4915 pages.