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
30991 CC(CCCO)CC(CCO)C(N)=O GraphBP 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30992 C=C(C)CC[C@@]12C[C@H]3C(=C)[C@@H](CC)[C@H]3[C@]1([C@H]1NC[C@@H]3C[C@@H]3[C@H]3CC[C@@H](CC=NC[SH2]=S)C[C@H]([C@H]4[Se][C@]4(C)O)[C@]45C[C@@]14[C@@H]35)C2 GraphBP 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30993 CNC(C)CCC(O)CO GraphBP 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30994 C=NC(C1CCCC1)C1(C2CCC3C2C32CC3C(C)C32)CC1C1CCC2C3CC3C21 GraphBP 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30995 CCNC(CCC(C)CCC1CC1)NCCCO GraphBP 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30996 C=CC(C)NC1[N]C2(CC3(CCN2)NC3C2CC(C)CC3C(C(CCCC)CCC(C)C4C(C)CC4CC)C32)[N]1 GraphBP 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30997 CC1C(CC23CC24CCC=CCC43)CC2C3C4C5C6C(O)C(C7C8C7C8(C)C(C)CO)C5C64CC4C5CCC54C23N2CC12 GraphBP 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30998 O=C1C2NCCCCCN12 GraphBP 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30999 CC(CO)(CCCN)NCO GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31000 OC(O)CCC1C2COC12 GraphBP 5KAB ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
31001 CCCC1(C)CCC12CC1(C(O)CC)CCC13C1C(OC4(C)C5C6(C(=O)C(OC)CCC(CC)C7CC7C23)C(C)(C)C546)C1(C)O GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31002 CCCC(CC)C1(CCl)C2CCC3C4CC21C1C(CC2(O)CC5C6C5C2(O)C2C(C)C62C(O)CCO)CCC(CC(C)C)C4C31 GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31003 CONC12OC13OC23C GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31004 CC12CCS3(O)CCC45C(CCC1C2)N4C53 GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31005 CCC(=CC[C@H](C[C@H]1[C@@H]2O[C@H]12)NC[C@@H]1OC[C@]12O[C@@H]2O)CO[C@H]1[C@H]2[C@H]3[C@H](C)[C@]123 GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

30991 to 31005 of 73725 items. Total 4915 pages.