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
30796 C=C(N)CC1C(CCCCCC2(CC(C)N)CC2)CN1CCCC12N(C(N)C3CCNCC3N)C1(F)N2C(O)C1CN1CN=S GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30797 CC1C2CC(NC3CC3)C12 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30798 CCSCCCCC1CC2C1N2C(C)F GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30799 CCC(C1CC12OC2O)N1CC1 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30800 CCC[C@@H](N)[C@@H](C)[C@]12OC[C@@H]3[C@H](C)/C=C\[C@H](CCCC[C@@H]4[C@H](CNC5CCC5)CN4C)C[C@@]4(CC=CC5CCC5)N[C@@]45C[C@]15N32 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30801 C=N[C@@H](C[C@]1(O)[C@@H](C)[C@H]1C=CCCC)[C@@H]1N[C@@H]1C[C@@H]1C[C@@H]1[C@@H](N)[C@@H]1C[C@H]1NCC[C@@H](C)O GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30802 OCC1NC2C3(F)C4(F)N1C234 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30803 C=C1CC(O)C1CC(O)(CC(=N)CCCCCC=O)C1CCC1CCCOCCC1/N=C\CC2C(C)CCC2CC2CC21 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30804 OC1C2C13C1C24C(CC2CCNC5C6C=CC=CC265)C134 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30805 C(=C[C@@]12C[C@H]1C21CC1)C[C@H]1[C@H]2C[C@@H]12 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30806 [NH]C([NH])N=C([N][C@@H]([NH])N)NC1CC1 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30807 CCC1CC2CC3C(CC)C4(CNCOC34)OC3C2C2C(C1)C32 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30808 C=CC(C)CCC1CCC12CC(C1(CC(C)CC)C3C(N)C31)C1CC(CC)C1C(=C)NC13C2C(NC=N)CCC1C31CC1N GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30809 CCCC1C2C(CC3CCCCC(C)C3)C12 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30810 CCCCC1C2C3N1CC1C4CCC4C(=N)C(C)NC1C23C GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30796 to 30810 of 73725 items. Total 4915 pages.