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
30646 [C][C]1[C]C2([C][C]2)[C][C]1[C][C][C]=O DiffSBDD 5T8P ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30647 [C][C][N][C@@]12[C]([C]N([C]Cl)[C]N3[C][C]3[C]O[C][C]3S[C]3[C]=[C])[C]1C2=O DiffSBDD 5T8P ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30648 [C]/[C]=N/O[C][C]1[C]2[C]3O[C@@]34[C][C@]43N4[N]C(=O)[C@]5([N])[C@@]6([C]([N])[C]16)[C@@]51[C@]5([C]2C5=O)[C@@]431 DiffSBDD 4XMR ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30649 [C][C]1[N][C][C][C][C]2[C](O[O])[C]2[C]1[O] DiffSBDD 4XMR ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30650 [C][C]1[C]2[C][C]N([O])[C][C][C]12 DiffSBDD 4XMR ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30651 [C][C]1[C]2[C]3[C]4O[N][C]5[C]([C@]56[C@@]5([C])[C]N7[C]1[C@@]756)[C@]423 DiffSBDD 4XMR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30652 O=[C][C][C][C]1[C]([C]2[C]O2)[C@]12[C]1[C](F)P12 DiffSBDD 4XMR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30653 [C][C]1[C]C(=[C])[C][C][C][C]2[C]1C2=O DiffSBDD 4XMR ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30654 O=[C][C][C@@]12[C][C@@]13[C](Cl)[C]3[C]1O[C]1[C][C]OO2 DiffSBDD 4XMR ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30655 [C][C]([C]1[C]([O])C(=[C])[C]O[C]C1=[N])[C]1N2OC12[C]O[N] DiffSBDD 4XMR ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30656 CCCCC(C1CN1)C1C(C)OC1O GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30657 CCC1N=CC2(O)C3CC132 GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30658 CC(C)C1C2N1C(N1C3C(C)C31)C13C(C)C1N23 GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30659 CC1C2CC2C23C(C2C32C3(O)C45C6C(C7C8C9CC978)C6C4C532)C2C1S13CC(CC21C)C(O)N3 GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30660 CCC1C2C(CCF)C12CC1(O)C23CCC12C31CC1CPC1OC1C GraphBP 5MEK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30646 to 30660 of 73725 items. Total 4915 pages.