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
69211 S=C1NCc2ccccc21 TargetDiff 6G34
69212 NCC(O)c1nc2c3n1CNC=C3CCNO2 TargetDiff 6G34
69213 Cc1c(Cl)c2n(c1NC(C)C)C(=O)CN2 TargetDiff 6G34
69214 Cc1nnc/c2c1=C=C1C(N)=CCN=C1NC(C)C1=CCC=C\C=21 TargetDiff 6G34
69215 CC(C)C1=C/C2=C3/C(=CC=C(O)C3C)OCCCC2C=N1 TargetDiff 6G34
69216 CC1C2=C3N=C4C(=C=COC(=O)N/N=C\NC3=CCC2)C(O)C=CC41 TargetDiff 6G34
69217 CC1CC(O)C2CCOC2CC2CCN=CC12 TargetDiff 4LM3
69218 O=CNC1CCC=C2C(=O)CCc3ccc(F)cc3CCC2C1 TargetDiff 4LM3
69219 Cc1nc2c3c(cc(-c4ccncc4)cn13)N=CC(=N)C2 TargetDiff 4LM3
69220 C[C@H]1CC2=N[C@H]3CC(N=CC=NC(=O)O)=C[C@@H](N)[C@]3(F)c3cccc(c32)C1=O TargetDiff 4LM3
69221 COC1NNC(C2CCC3COC4C5=C(C=NN4C32)C(C)CC5)C1=O TargetDiff 4LM3
69222 NCC(=O)O[C@H]1CCCC(=C2C=CCC=C2)[C@H]1N TargetDiff 4LM3
69223 CCC1C2NCCCC2=CC2CCCC21 TargetDiff 4LM3
69224 CNC(=NC(=O)NCN1CCC(=C2CCCN2)C1)c1ccc(F)c(C2=C[C@@H](C)C3=C(N2)[C@H]2C(=O)NCC[C@H](C)C2=CC3O)c1 TargetDiff 4LM3
69225 C=C1NC(=N)CCC2CCCC3C=c4cccc5c4=C(N5)N3C12O TargetDiff 4LM3

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