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
69766 CC(CCC(=O)C(O)CCOC(=O)O)C(C(O)C(C)C(F)C(F)F)C(C)(F)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)F TargetDiff 5ORK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
69767 CC(=O)N1CCC(COC2=CC=C(CO)C(C3CC=C(F)C=C4C=CC=CC43)C(F)C2)O1 TargetDiff 5ORK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69768 CC(=C=C1CC(=C=C[C@H](C)CC(=O)CNC=Nc2cc3ccccc3s2)C[C@H]1C[C@@H](O)CCC=CC=C=CCCCCOCC1C=CCC=C1)C=CCOCCC=CC=CC(=O)O TargetDiff 5ORK ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
69769 CC(N)CCC1C(O)CCC2CC3=CCC=CC3CC2C(O)C1O TargetDiff 5ORK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69770 O=C(CC1=CC=NC(=N[C@@H]2CCC(=O)O2)C1)OC1=CC=C(F)C(F)c2cc(F)ccc21 TargetDiff 5ORK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69771 C=CNC=CC=C=C1C[C@@H](F)[C@H]2/C(N(Cc3ccccc3[C@@H](C)[C@H]3CC(F)CN3)C(=O)O)=C\C/C=C\C[C@H]12 TargetDiff 5ORK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
69772 C=COCN/C1=N\C[C@H]2C(=O)NCC=C2[C@@H]2C=CC=C[C@H]2[C@](O)(F)N[C@H]2CC(=C[C@H](C)N)C[C@@H]2CCCCC1 TargetDiff 5ORK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
69773 CC1CCCCN(C2=CC(c3cc(OCCCc4ccccc4)cc(C4C(C)OC56CCC(O)(C5)C(C(C)OCO)C46)c3Cl)NC2)N1 TargetDiff 5ORK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69774 CC(=O)/C1=C(\OC2=CCC=CC2)CC(C)C(F)(F)CC(F)c2c(F)cc(F)cc2C(=O)C1=S TargetDiff 5ORK ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69775 COCCC1=C=C2C(C(=O)O)C3=CCC=CC3C(CCC1)CCCC2(O)O.CS(=O)O TargetDiff 6MA5 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69776 CC1CC(C=O)C(C(=O)O)C1C12OC=C3CCCC(C(O)C1O)C3C2CC(=O)O TargetDiff 6MA5 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69777 C=C1CN(C(c2ccccc2)C(CCC2C=CCC=C2)N(CCCCC)C(=O)O)C(C)=N1 TargetDiff 6MA5 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69778 CC(CCC(=O)O)OC12CC3=C(C1)C1=C4/C5=C6\CC(CC67C(=O)OCC7CCC(O)C5CC4COC1C3=O)C(O)C(O)CC(O)CC2C TargetDiff 6MA5 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69779 CCN1CCC2C3C=C(CO)C=CC3/C(=C\CC3CCC(O)CC3CCCC(C3C=CCC(Cl)C=C3)C1)NC(=O)CN2O TargetDiff 6MA5 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69780 CC1=CCC2=C=C3C=CC(O)=CC3CCC(=O)C2C1CCC(O)C1CC2CCC2C=C1C=O TargetDiff 6MA5 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

69766 to 69780 of 73725 items. Total 4915 pages.