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
2671 Cc1cc(C(=O)NCC(C)(C)C)ccc1-c1cc(-c2ccccc2)c(O)c(N(C(C)C)C2CCCCCC2)c1 AlphaDrug 4YYT
2672 Cc1ccccc1-c1cc(-c2ccc(C(=O)O)cc2)c(O)c(N(C(C)C)C2CCCCCC2)c1 AlphaDrug 4YYT
2673 CC(C)N(c1cc(-c2ccc(C(C)(C)C)cc2)cc(Oc2cccc(Cl)c2)c1O)C1CCCCCC1 AlphaDrug 4YYT
2674 O=C(O)C(Cc1cccc(O)c1)C(=O)NC(=O)C1CCc2ccccc21 AlphaDrug 5UFP
2675 CC(C)N(C(=O)C(=O)O)c1ccc(Oc2cccc(Cl)c2)cc1 AlphaDrug 5UFP
2676 O=C(NC(Cc1ccc(O)cc1)C(=O)O)OCc1cccc(Cl)c1 AlphaDrug 5UFP
2677 O=C(O)C(Cc1cccc(O)c1)Oc1cccc(O)c1 AlphaDrug 5UFP
2678 O=C(NC(Cc1cccc(O)c1)C(=O)O)c1ccc2c(O)cccc2c1 AlphaDrug 5UFP
2679 O=C(CCCc1cccc(O)c1)NC(Cc1cccc(O)c1)C(=O)O AlphaDrug 5UFP
2680 O=C(NC(Cc1cccc(O)c1)C(=O)O)OCc1cccc(O)c1 AlphaDrug 5UFP
2681 O=C(NC(Cc1cccc(O)c1)C(=O)O)OCc1ccc(O)c(O)c1 AlphaDrug 5UFP
2682 O=C(O)C(Cc1cccc(-c2cnc3c(O)cccc3c2)c1)C(=O)O AlphaDrug 5UFP
2683 O=C(NC(Cc1ccc(O)cc1)C(=O)O)OCc1cccc2c1OCO2 AlphaDrug 5UFP
2684 COc1ccc(-c2cnc(C(F)(F)C(F)(F)F)c(-c3ccc(C(=O)O)cc3)c2)cn1 AlphaDrug 6FSY
2685 COc1ccc(-c2cnc(C(F)(F)Cc3ccc(C(F)(F)F)cc3)c(-c3ccc(C(=O)O)cc3)n2)cc1 AlphaDrug 6FSY

2671 to 2685 of 73725 items. Total 4915 pages.