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
69826 O=C(O)C1C=CC(c2oc(=O)n(-c3ccccc3)c2C2CCCCC2)C=C1O TargetDiff 5F2P ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69827 CCC1=C2N=Cn3c4c(c5cc(N)ccc53)NCC(C(c3cccc(O)c3O)CC1)N24 TargetDiff 5F2P ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69828 CC1Cc2c3nn4c5c6c-3c(nc3cccc(c36)CC=5N(C)c3cnccc3C4=O)c2N1C TargetDiff 5F2P ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69829 COc1cc(F)cc(C(CC2=NOC3=CC=CC4=C5C=CC=CC=C5C(O)(N2)C34)C(=O)O)c1 TargetDiff 5F2P ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69830 CCCOC1CC2CCC(NC3C4=C(C=NCC=C4)N4c5ccccc5C(c5ccccc5)CCC34)CC2C1 TargetDiff 5F2P ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69831 CC1CC(O)C(C(O)C2=NC3=C=CCC=C=C4C=CCC(=C43)N2)C(=O)C1O TargetDiff 5F2P ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69832 CCCN(C)C=CCC1=CN=C2SC[C@H]3C=CC[C@@H](Cl)C3[C@H](O)[C@H](O)[C@@H]3C[C@@H]1N2C3 TargetDiff 5F2P ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69833 CNCCc1ccc(C(=O)NCCCCCCN)cc1OCC[C@@H]1CC(=NCN)NC1=O TargetDiff 4RYD ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69834 CC[C@H](N)CCC(C)=CNC(=O)c1nc(Cl)ccc1OC[C@@H]1CC2=C(Cc3ccccc32)O1.NCN TargetDiff 4RYD ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69835 CCCONCN1CCCC(NC2CCC=C(C(C(=O)NCC3CCCCC(CCCNC=O)C3)C3=C(CCC)CCC(C)C3)C2)CC1 TargetDiff 4RYD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69836 CN1C(=N)N=C2C[C@@H](CCC[C@H](CF)N=C(N)N)OC3=C2C1C1=CCC=CC1=N3.Nc1cccc(C(=O)NC2CCCCCCC2)c1 TargetDiff 4RYD ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69837 CC1=CC(=NN(C(=O)O[C@H]2CCCNCC2)[C@H](C)C2Cc3sc(C(=N)N)c(C)c3C2)C(N=C[C@@H]2CC3=CNC(C)=C[C@@H]3OCC2(O)O)=NC1 TargetDiff 4RYD ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69838 CC(=O)O.CCC1CC(CC2ONC(Cc3cccc(F)c3)C3(O)CC(F)CC23)c2cc(O)ccc21 TargetDiff 4RYD ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69839 CCCC=CC=CCCN1CCC[C@@H]1C(=O)CCCNCc1ccccc1 TargetDiff 4RYD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69840 CC(=O)N[C@H]1CC[C@@H](NC2C=C[C@@H](Cl)C=CC2C(=S)NNCN=C(N)N)O1 TargetDiff 4RYD ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

69826 to 69840 of 73725 items. Total 4915 pages.