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
69301 CCCNC(=O)N=NC1=NCNC1=NCCCNCCOC.NNCCNNN TargetDiff 4MN3 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69302 CC=O.CCCCC1COC(C(CO)CCO)C1.CO.NC(=O)CS TargetDiff 4MN3 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69303 CN1C=CC(CN(CC=CCC(F)F)NF)C=C1.NC(=O)NC(=O)F TargetDiff 4MN3 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69304 C=CCCCN.CC.CCC.CCCOCC(CCCCCN)=NCNc1cccc([C@H](C)CC)n1 TargetDiff 4MN3 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
69305 CCCCOCCOC1CCC(CCC(N)(F)F)C1 TargetDiff 4MN3 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
69306 CC=NC.CNCCC(=O)c1cc(C)cc(C=C2C=CC(F)=C[C@@H](NC(C)(C)O)C2=N)c1.F.F TargetDiff 4MN3 ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69307 C1CCCOCC1.C=C(C)O.CCC(=O)O.CN(C)C1CCC(CCN(O)C2NOc3c2ccc(O)c3O)C1 TargetDiff 4MN3 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
69308 CN=C(NCC[C@H]1CCN(C)C[C@H]1CCCCN1CCCC1)[C@H]1CCC(NC(=N)NNNC=C2CCC(F)C2)C1.F TargetDiff 4MN3 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
69309 C=C(O)CNC.CC(=O)NCCNC=NC[C@H](C)N TargetDiff 4MN3 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69310 O=CNC1=CCCC=C1.OC=CCCCOCCC=NCCCCCNCO TargetDiff 4MN3 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
69311 CC(C)NCC1=CN=C2C3=C(NC(=N)C3)NC2C1=O TargetDiff 4CS9 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69312 CC1=CC2=C3CCC4=C(OCO)CC=C(OCC2=CN1)C43 TargetDiff 4CS9 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69313 CC(=O)CCC1C=NN2Nc3ccc(N4CCNN4)cc3C2=C1 TargetDiff 4CS9 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69314 N.OCc1cc2c3c(cnc2c2ncccc12)CNCC3 TargetDiff 4CS9 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69315 OCCN1CC2=Cc3cnccc3N=CC2C1 TargetDiff 4CS9 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

69301 to 69315 of 73725 items. Total 4915 pages.