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
65131 CCC1CN(C)C(C2=CC(CCCC3CCC3)c3ncccc3C2)O1 TargetDiff 2PQW ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65132 CON1C(=O)c2ccc(C)cc2C1=NCCN=C1C=CCC=N1 TargetDiff 2PQW ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65133 O=C(CC(O)CCN1CCC1O)C1OC2C3=CCC=CC3C=CN2C1CO TargetDiff 2PQW ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65134 CC1=C2C(=NC=C3C4COC5=C(O4)N(CC=C5C(=N)C(N)=O)C4CCC(O)C(C)C4NCC32)NC(C(=O)O)=C1 TargetDiff 6JOF ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65135 CC1CCCC23NC(=O)CN4CC(N=C4CC2O)O/C=C(\CCOC2=CC4=C(F)C(=O)C(=N)C4=NC=C2)C(=O)NC(=O)c2ccc(O)c(c2)CC(O)C13.CCC1COCC(O)C1.NC(=O)CO TargetDiff 6JOF ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65136 N=C1NC=CC2=C=C3C=CC(N)=C4COCC(O)C5C=CCC(/N=C/C(=C(O)C12)C34)O5 TargetDiff 6JOF ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65137 NC(=O)C1CCC(N=C2C[C@@H](CC(=O)O)CC(=O)[C@@H](c3ccc(C(=O)O)c(O)c3)N2)=C1O TargetDiff 6JOF ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65138 CC1CNC(CO)C(=O)O/C=C/N(c2nccnc(=N)n2)C/N=C2\N(C1=O)C(C)CC2(C)O TargetDiff 6JOF ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65139 CN1CCC(CCOC2OC3NC4=C(N=CNC(=O)C4)N=C3CC3OC(=O)C(O)C4C3CC24)C1 TargetDiff 6JOF ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65140 COC1=NC(C)N=C2C1ONC1=C3C=NC(=N)C(O)=C3CCC1CCC1=C(OC)CC(=CC1)N2C TargetDiff 6JOF ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65141 O=C1N=CCC2=CC3=C=CN(c4cccc(F)c4)C4CNc5ccc6ccc(c3c6c54)C12 TargetDiff 6JOF ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65142 CNc1cc(NC(=O)NCCC2C(C)CC3C(CCCC(=O)O)OC(C(O)O)C3Nc3nc4c(n32)CCC4C(N)=O)ccn1 TargetDiff 6JOF ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65143 C[P](=O)OP([O])[O].FC(F)=C1CNCN1.O=C(O)C(O)(O)[C@@H]1O[C@H]2O[C@H](C[C@@H]2O)[C@@](O)(C(=O)O)[C@@H](O)[C@H]1O.O=P(O)(O)O TargetDiff 4R75 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65144 O=[P](O)O.[O]P([O])OCOC1C(=O)OOC(=O)OC(=O)C(O)(CO)C1O.[O]P([O])OP(=O)(O)O TargetDiff 4R75 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65145 COC1CCC(C2C(O)C(O)CN(C(F)COC(=O)COP(=O)(O)O)C2O)N1.O=P(O)(O)OO TargetDiff 4R75 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

65131 to 65145 of 73725 items. Total 4915 pages.