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
64636 C=NC(=C)CNCC1=NCCC(NC(=O)C2CC3CCCCC32)=C1.FCF TargetDiff 6R1D ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64637 CCCCc1ccccc1C(CC)CO.F.F.F.F.FCF.OCCF TargetDiff 6R1D ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64638 C.C1CCC(O[C@@H]2CNCN2)C1.C1CCCNCCC1.CCN=NCCOP([O])[O].C[C@H](O)CC1=N[C@H]2[C@@H]3[C@@H](C=C4C[C@H](C)N=C[C@@H]4N13)[C@H]1COC[C@H]12.OC[C@@H](O)C=CN1C=CCCC1 TargetDiff 6R1D ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64639 CC1=C(O)CC2=NC(C3CCCN3)=NCC2=C1.CC=N.FCC(F)F TargetDiff 6R1D ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64640 C.C#N.CC=CCOCCC=N.CCCSC=CC(=N)[C@H]1CC2=C(CC[C@@]2(C)O)[C@@H]1O TargetDiff 6R1D ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64641 C=CNC#CC1=CCC=C(C(=O)NC(N)=O)C1.CC=CCC TargetDiff 6R1D ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64642 OCCC(O)CNNCC1CCCC1 TargetDiff 5NVV ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64643 CC(CCC(=O)Nc1ccccc1)NC1=NC=NC2=CC(N)=CCN21 TargetDiff 5NVV ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64644 C[C@@H](CN)C(O)=CNCCCCC[C@H]1CCCO1 TargetDiff 5NVV ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64645 C1CCNC1.CC1NC(CCN(CC2CCCC2)S([O])([O])c2ccc(Cl)cc2)C2SC3=C(SC(F)C3)C2CCC1CC(F)F TargetDiff 5NVV ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64646 CC(=O)CC(O)CC(O)(O)NNc1ccc(CCC(F)F)c(OF)c1 TargetDiff 5NVV ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64647 CC1=C(CC2CCC3CCCC(O)C3N2)CC(C)O1 TargetDiff 5NVV ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64648 CCC1CCC(N=C2C[C@H](OC)[C@@H](O)[C@H](CO)CN2)C1 TargetDiff 5NVV ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64649 CC1=C2N=CN(C3=CC(C(=O)O)C(CN4CCCC4)C=C3F)C=C2CC=C1 TargetDiff 5NVV ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64650 OCC1Oc2ccc(O)cc2C1OCC1CCC(Cl)S1 TargetDiff 5NVV ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

64636 to 64650 of 73725 items. Total 4915 pages.