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
68686 CCCOCOc1ncncc1C(=O)c1ccccc1C1CCCO1 TargetDiff 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68687 COc1ccc(C2=CC(=C(C)N3C(=O)[C@@H]4CCCCC[C@H]43)C=C[C@@H]2[C@@H](C)O)c(F)c1 TargetDiff 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68688 Cc1cccc2c1ccc1c3c(ccc12)C(S)(c1ccccc1)C(CO)C3 TargetDiff 5KAX ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68689 CC1C=CC2C=c3oc4cc5c(cc4c(=O)c3=C(O)C2N1O)CCC5O TargetDiff 5KAX ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68690 CC(=O)Nc1c2c(cc3c4cc(-c5ccccc5)nc5c4n(c13)C=NC5)COC2 TargetDiff 5KAX ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68691 [CH]=NC(C=C1C=CCC=C1)OC1=C(C=N)O[C@H](C(=O)OC)C1 TargetDiff 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68692 C=C(F)[C@@H]1CCC(C)(C)[C@H]2C(=CC3=CCC=C(Cl)C3)C[C@@H](O)C[C@@H]21 TargetDiff 5KAX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68693 COC(=O)[C@@H]1C[C@@H]2[C@@H](C=CC=CC[C@H](C)F)CN(C(=O)c3ccc(F)cc3)NC[C@@H]2C1 TargetDiff 5LLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
68694 CC1C(=O)OC2=CC(O)=CC3CCCC(c4ccc(N(C)C)cc4)CC1C23.N=C(NF)c1ccccc1 TargetDiff 5LLI ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
68695 CC1CCCC(CC2CC3C(C)C(O)CCC(P(=O)(O)O)C3N2)C1C.CCCCC1CC(CC)CN1 TargetDiff 5LLI ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
68696 CCOC.COC(C=Cc1ccc(OC)cc1)=C(O)C(=O)O TargetDiff 5LLI ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
68697 OCCN1OC(c2cccc(F)c2)C2CC(O)(C(O)c3ccccc3)CC21 TargetDiff 5LLI ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68698 CCCCN[C@H]1CC2=C(C=NC(=O)c3ccc4c(c3)OCO4)CC3c4cnccc4[C@H](O1)N23.[CH]=NNCC(=C)C=C TargetDiff 5LLI ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
68699 CCCC(O)C(=O)NCCC1CCC(C)C1 TargetDiff 5LLI ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
68700 CC1CCN2C1C(C(=O)O)N1CC(O)(Nc3ccc(Cl)cn3)CC(O)C12 TargetDiff 5LLI ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

68686 to 68700 of 73725 items. Total 4915 pages.