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
66241 NC(=O)CCC1C(=O)C2=C(CC=CC2)C2C3=C(CCCC12)c1ccncc1C3 TargetDiff 6C7X
66242 CC1=C2CCCNCC3C=Nc4c(S(N)([O])[O])ccc(C(=O)O)c4C3NCCC2CO1 TargetDiff 6C7X
66243 NS(N)(O)C=C[C@H](F)C(=C=C1CCC[C@@H]1C=O)C1C=CCC=C1F TargetDiff 6C7X
66244 CC1=CC(CO)=C(C2=CCCC3CC(C)C(C=O)C23)C(O)C1C(=O)O.CCC(C)O TargetDiff 6C7X
66245 O=C(NO)C1CC(=O)C2C(NO)=CC=CC12 TargetDiff 6C7X
66246 CCC.Cc1ccccc1C=C(C(=O)ONC=O)[C@@H](O)[C@H](C)[C@H](C)[C@H](O)C(=O)O TargetDiff 6C7X
66247 CC12C(=NC3Cc4ncncc4CC31)C1(CC=C(S(N)([O])[O])CC1C1C=CCC=C1)CC2(O)CO TargetDiff 6C7X
66248 COC1=CCC(CCC2NC(O)(C(C)(C)CO)C(O)C(O)(C(=O)O)C2C)=CC1.c1ccccc1 TargetDiff 5ISZ
66249 CCC=C[C@@H]1[C@@H]([C@@H](O)[C@@H](C)CC)CC=N[C@H]1[C@@H]1C[C@H](Cl)C[C@@H]1[C@@H](C)NC(C)(C)C.CS(O)(O)O TargetDiff 5ISZ
66250 CCC1CC(Cl)=C(CCC(C)C)C1.CCC=CC(C)O TargetDiff 5ISZ
66251 CCCN1NCCC(=O)CCOC(=CC(O)F)[C@@H]2CN(C(C)=O)C[C@@H]2[C@@H]1C[C@H](O)[C@@H](C)CC TargetDiff 5ISZ
66252 C[C@H](NC(=O)[C@H]1NC(C(=O)O)C(=C2C=C(O)CC(O)=C2)CC(C)(C)O1)[C@@H](C)O TargetDiff 5ISZ
66253 CC.CCC1NC2C3=C(CC(Cl)C3)C(CC)N(CO)C2C1C(=O)O TargetDiff 5ISZ
66254 C1=CCCCCC1.COC(C)(C(=O)NC(=O)C(C)C(C)CCC(=O)O)C(O)CNOCO TargetDiff 5ISZ
66255 C[C@@H]1C=NC(=C2C=C([C@](O)(C[C@H](O)C(=O)O)N[C@H](C=CCC[C@@H](O)CO)CO)CC=C2O)C(=O)O1 TargetDiff 5ISZ

66241 to 66255 of 73725 items. Total 4915 pages.