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
70771 COC(O)COC1CC2(F)NC3CC4CC(C)CC4C3CC3=C2C1C(F)=CC3C.FC(F)C(F)F TargetDiff 4W9O ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70772 CCCC1CC2C3CC(CC(C(=O)O)CCNc4nc5c6cc4OCCC(OCC)C/C=[C]/C(=O)OCC4=CC=NN(C46)N52)CC(C)(O)C(O)C13O TargetDiff 4XIP ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70773 O=C1C2=CCC=CC(N=CCC(=C3C=CC=CC3)C(F)(F)F)[C@@H]2[C@H]2CC=CCC(O)[C@@H]12 TargetDiff 4XIP ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70774 CCCCC1=C2CC=CC=CC2C(CCCC2C(OC)=CCC=C2N(O)CCCC(F)C2CCCC2)CO1 TargetDiff 4XIP ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70775 CC1=CC2C(=CC1)N1C3=C(NCC4CN=C(C)N2C41)C(O)C(C(=O)O)=C(C)O3 TargetDiff 4XIP ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70776 CC(C)N=CCCCCCC[C@H]1C[C@H](C=CCC=CC(=O)N[C@H](C)C[C@@H](O)[C@@H]2C[C@@H](C)[C@](O)(C(C)C)[C@H]3CCCC4=CC[C@@H](CC43)C[C@@H]2CCC=NC(C)C(=O)O)[C@H]2[C@@H]3CCOCN3[C@]2(O)C1 TargetDiff 4XIP ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
70777 C=C(C)C(=C[C@@]1(C)CCCC(C2=C3CCC4=CC(=N)CC(=C43)[C@H]2C)C1)[C@]12CC[C@H](C[C@H]1O)C2 TargetDiff 4XIP ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70778 CC1CCC(=O)C2C3CNC(=O)C4=C3C(CC12)CC4n1c(=O)cc(O)c2oc3c(c21)ONO3 TargetDiff 4XIP ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70779 CCC1=NC2=C(NC3CC(Cl)=CC=C13)N(C)C(C)CC2F.O=C(O)CO TargetDiff 4XIP ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70780 CC1OCC2c3cccc4c3C(C4)C3NC(C)(O)CC(=O)n4c5c6c7c(cc8c(c74)C3C8N12)CCOC6(C)CC5 TargetDiff 4XIP ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70781 NS([O])([O])C1C=C(F)C2C(=C1)OC1=CCC=C(O)C1CC2F TargetDiff 5N24 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70782 O=C(F)C(=O)C(F)C(O)(O)COC(F)(F)F TargetDiff 5N24 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70783 CC1=CNC(C2=C(OC3=CCC(F)=C(F)C3O)CCC2)CO1 TargetDiff 5N24 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70784 CC(C1=CN2C3=C(CC=C(O)C3C1O)Nc1cc(F)ncc12)S(C)([O])[O] TargetDiff 5N24 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
70785 O=C(O)C1CSC2C3CCC(C3)C2(O)C1O TargetDiff 5N24 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

70771 to 70785 of 73725 items. Total 4915 pages.