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
31036 C=CC12CC13CC23C1CC1C1C2CCC(CC[SiH](C)PO)C1NC(CC)C2 GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31037 C=C1CC2CCC3CCC4C5CC56C(C4(CC2)CC13)C6(CCCC(C)C1(C(=C)CC)CC1)CC1C2C1C2C1C(C)C23[N]C2([NH])N13 GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
31038 CCCC(O)CCCCC1CC1 GraphBP 6GZD ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
31039 CCCC[PH2](=N)C(CC)CCCC1CC1(C)C1(F)CCC(C)C(O)C12OC21OC1C1C2C1C2(CO)CC=O GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31040 CC1CP(O)CC(C(O)O)O1 GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31041 C=C[C@]1([C@H]2[C@@H]3C(=N)[C@@H]4CO[C@](O)(O[C@@H]5CC=C[C@H](C[C@H](CC)CCCC[C@H](C=CCF)[C@H](CC)OC)C[C@H]25)[C@H]34)C2C3(CC3)C21C GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31042 CC(C)C(C)OC1CO1 GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31043 CCC(COCCCN=N)C1CC1CCO GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31044 [NH]C(CC1CC=CCC2CC21)(C(=O)O)[S](O)O GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31045 CCCCCCC(N)CO GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31046 C=C1CC2C(CC(CC(C)C)C(COC(O)CCCCl)C2CC)C1C GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31047 C=C1C=CCC(CCCCCCC2C3C2C32C3CC(CC(=O)N(CCCCCCCCN)C4CC4C)C32)OC1CO GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31048 CCCCCC1CC(O)C(F)C1N1C2C3CCN(O)CCC321 GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
31049 CCC(CCc1ccccc1)CC1CNOC1CCCO GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31050 C#CC(C)CNCC(C)C(F)C1C2CC3C1CN1C(=C)C1N1C(C2)C31 GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

31036 to 31050 of 73725 items. Total 4915 pages.