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
30766 C1C2CC1OC13OC1N3C2 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30767 CC(CC(O)N1CC[N]C1[NH])C(O)Cc1ccccc1 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30768 C=C1CC2CC(O)C(C)(C)C(C3CC4(C3)CC3CCCC3(F)C4)CC12 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30769 CC(=CN)[C@@H]1CC([C@H](C)[C@H]2C[C@@]3(S2)[C@@H]2C[C@H](C)[C@]23F)=C[C@H]2[C@@H]([C@@H]3[C@H]4[C@H]3[C@@H]([C@@]35CC[C@@H]3C5)C[C@@]3(CNN)CN3[C@H]3[C@@]56O[C@@]5(O)[C@]436)[C@H]21 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30770 CCCCC1CC1C(C)CCCC(C)(OF)C(F)CCC1CCC(CCC2C3CC23)OOC1 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30771 C=CCNSCC(Cl)C1(C)CC(C2CC2)CC1C1CCCCC1CCO GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30772 CC=CCC=CCC(=S)CCC[C@@]12[C@@H]3CCCC[C@@H]4[C@H](C[C@H](C)[C@H]5[C@@H](C[C@@H](CCC)C[C@H]([SiH2]N[C@H](C)N)C(C)(C)CO)[C@H]51)[C@@]342 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30773 CCCC12OC13CCCC(C)NCCC1(CCC4C5C4C3C52)CC1 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30774 C=CCCC(=C)C[C@@H](C=CC(C)=C=C1CCCCO1)CC1CC(Cl)(Cl)C1 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30775 CCC=C[C@@H](N[C@@H]1C[C@@H](CC=C(C)C)OC[C@]1(N)CCC)[C@H](C)CCCCC GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30776 CCC1CC(OC2CC2)CO1 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30777 NC1C(O)S[SiH]1NC1CC1 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30778 C=CC(CC1CC1)C1(CCCCCCC)C2CCC(CO)C21 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30779 C=CCC(CC12CCC3CCC(=O)CC4C(=C)C(C)NCC1(N2)C4C3)(OC)C1CC1 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30780 CC[C@H](C=CC1CCCCCCC1)[C@@H]1[C@@H]2O[C@@]21N GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30766 to 30780 of 73725 items. Total 4915 pages.