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
30661 C=C(O)CCC[C@H](CC(=C)CC[C@]12CC[C@]13C[C@H]23)C[C@H](CCCC)C[C@H]1[C@H]2[C@@]13[C@H](CC)[C@]23C=CC=CC GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30662 NC1=CCC2(C(O)O)NNC2N1 GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30663 CNC(C(F)CC1C2C3C(F)(C4CCC=CC4C)CC123)C1CC1 GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30664 C=C1C(C)CC(=N)C(C2CC2CC(C)(C2CC(C)C2)C(C)C(C)OC)CC(C)C(O)CC(C)C2CC2CCC1C1C2CC21 GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30665 CN(CC1CN1)C(O)NC1CC1 GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30666 CC1CC(C2C=CC=CC2)/C=C\CC2CC12 GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30667 CCCN1C2OC3CC45CN6CCCCC78C(CC)NCC7C7C(C)C7CC7C8C7C7(C=N)C(C)C37C6C14CC25 GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30668 CC12CCC1C21CC1(O)O GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30669 CC1CC(C2CC2)C2C(OC(=O)C(C)(C=O)CO)C12 GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30670 CCCC1C2(C)OC12CCC(N)[SH](C)C1(CCC)CC1(O)O GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30671 C=CC(C)NC(C)CCCCC1NOC1C1C2C3C1C3(O)C1OC21O GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30672 C=C1C(CC)[N]C([NH])NC(=O)C1C1CC1 GraphBP 6G2B ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30673 C=CCC(=C)OC1CCC1CC GraphBP 6G2B ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30674 C=CCCCCNC(C=C[C@@H](C)C[C@@H]1[C@H]2C=CC=CC21C)=CCC[C@H]1C(=O)N2[C@@H]1[C@@]21CN1 GraphBP 6G2B ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30675 CC(CCCC(N)CCCC1C2(C)C=CCCC12C)CCCC1CCC2C(C)C2C1 GraphBP 6G2B ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30661 to 30675 of 73725 items. Total 4915 pages.