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
70126 CCNC(O)(F)C(C(O)CN(CO)CC(CC(=O)OC(O)CCO)Cc1nc(Cl)c2c(n1)C1C=CCCN1C2)P(=O)(O)O.F TargetDiff 5VR8 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70127 COC(OC1C=CC(F)C=C(O)C1CC(=O)N(O)C1=CC=CCC=C1)c1ccncc1 TargetDiff 5FUT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70128 CCC1CC(OC)C(=C=CC(C)NC(=O)CC2NCC3CC=C(NC(F)F)C=C3C3C=CC=CC23)C1C1CC(C)CC1C.F TargetDiff 5FUT ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70129 CCCNC(CCO)C(C(O)=C=CCNc1ccnnc1)C(O)C1C(OC)=CC=C(F)C1F TargetDiff 5FUT ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70130 O=C1OC(=O)C(Sn2ccccc2=O)C1Nc1ccccn1 TargetDiff 5FUT ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70131 CC1=C=C2C(C=C=CC(=O)C(CNC(C)OC(C)NCN)CN2C=O)C=C=CC1O TargetDiff 5FUT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70132 CN1C2=C3CC=C(O)C2=C2C/C4=C(CN)/N=C\NC(C(F)F)CN4C(=N)C2C1CC1CCCC3N1 TargetDiff 5FUT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70133 C=C1CCC(F)C(O)C2(O)C(CCCCCC(C)C)CC3CC(F)(CC4C5(O)CCC(C)(C)C34CC2C(O)C5)C1F TargetDiff 5FUT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70134 CC1=CCC=CC1CC1CCCC2NC(=O)C(NC(C)(N)O)=CC12 TargetDiff 5FUT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70135 CC(C)(C)C1CC/C2=C(\NNCP(N)(=O)O)CNC(=O)c3ccc(F)c4c3C2C(C1)S4 TargetDiff 5FUT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70136 CC1C=CCC=C1C1(C)CC(O)C2=C(O1)C(CC1OCC3(C(C)(O)O)CC4CC1C1C(C)C4C13)NN2 TargetDiff 5FUT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70137 C=C(O)C1(O)C(O)C(CCC(O)C(O)(C(=O)O)C2COC(O)(CC3(O)CCCC(C4CCCCC4)C3)C2)C(O)C1C(=N)N TargetDiff 5L9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70138 O=C(CC(CO)Cc1ccccc1)NC(CC1CCCCCCC1)C(=O)O TargetDiff 5L9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70139 CC(=O)[C@@H]1C[C@@H](O)C[C@H]2C[C@H](C)C(=O)[C@]21C(CC[C@H](O)[C@@H](O)[C@H]1CC[C@H](Oc2cnc3c(c2C)C(=O)NC3)[C@@H](C)C1)=C(O)F TargetDiff 5L9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70140 C=C1CC(C2CC3CCCC3(CCC(O)C(O)(O)CC(C)C(C)CC3CC4(C)COC(=O)C3C4)CC2=O)C1 TargetDiff 5L9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

70126 to 70140 of 73725 items. Total 4915 pages.