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
64921 C.COC1C=C=CC2=c3c(ccc(C(C)C(C)O)c3=C=C1)CC2CNc1ccc(C)cc1 TargetDiff 4OMK ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64922 CCCCC=C[C@@H](C)C[C@H](C)C(=O)OC[C@@H](O)COC(=O)/[C]=C(\C)NC(Cl)=C=C1C[C@H](N)CO1 TargetDiff 4OMK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64923 CCCCC[C@H]1CCC[C@H]2C=C([C@@H]3C[C@@H]4[C@@H](C3)N/C=C(/OCCNNNCN=C3CCCC3)CCC[C@](C)(O)CCNC(=O)[C@@H]4CC)CC[C@H]2CC1 TargetDiff 4OMK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64924 CC(C)CCCCCC(C)C1CCC(=C2Oc3ccccc3[C@H]2C)C1 TargetDiff 4OMK ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64925 CCC=C=CCCCc1cccc(CC(C)C(C)=O)c1 TargetDiff 4OMK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64926 Nc1c(O)cc(F)c2c1C=C(O)C(C(F)(F)C(=O)O)C2 TargetDiff 5IWG ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64927 C=C(C)N(CO)CCCCC.N#CO.O=C(CCO)OC1CNC(O)(O)C1O.O=C1CC(CC(F)C(F)F)C1F TargetDiff 5IWG ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64928 OC1C2=NC3=CCC=NC3=NN2C2CC(O)(O)C(O)C12 TargetDiff 5IWG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64929 CC1CC(C(=O)O)C(O)C(O)C(O)(F)C(O)C1C1(C)CCOC(CO)C(=O)C1 TargetDiff 5IWG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64930 CCCOC(CO)OC1C(=O)NC2=C3CC4=C=C(C=CC=[C]4)OC(=O)[C]=C3C=CC21 TargetDiff 5IWG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64931 C=C1CCCC(C(=O)OC2C=C(O)C(C(O)C(=O)NCC(C)=O)C(=O)O2)=C1CC1C=CC=CC1 TargetDiff 5IWG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64932 C[C@H]1C(C=C(C(=O)O)[C@H](O)[C@H](F)C(C)(O)O)=CCC2CC(F)(F)[C@@H](F)C[C@@]1(F)C2 TargetDiff 5IWG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64933 CC(CF)C(C)C(O)C1=C(F)CC2=C1C(=O)C1CC(O)C(C(O)(O)CC3CC(CC(=O)O)O3)C=C1C2 TargetDiff 5IWG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64934 CC(C(=C=CCC(O)C1C=C(C(C)(C)CF)C=CC1)OC(C(=O)O)C(O)CC(=O)O)C(F)F TargetDiff 5IWG ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64935 CCC1(C)CC2CCCC(O)(C(CO)C3CC4CCC(N([O])[O])C4C(O)(O)C3C)C2=C(C)C1C TargetDiff 6H2Z ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

64921 to 64935 of 73725 items. Total 4915 pages.