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
6016 CN(c1ccccc1)[SH](=O)(c1ccc(-c2cccc3ccccc23)cc1)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6017 Cc1ccc([SH](=O)(Nc2cccc(C(F)(F)F)c2)c2ccc(C3=NC=CCC3)cc2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6018 CN(c1ccccc1)[SH](=O)(c1ccc(-c2cccnn2)cc1)c1cccc(NC2CCCC2)c1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6019 CN(c1cc(Cl)cc(-c2ccc(CCCC(=O)NO)c(N)c2)c1)C(C)(C)C AlphaDrug 5MGL ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6020 CN(c1ccccc1)[SH](=O)(Nc1ccc(-c2ccccc2)cn1)c1cccc(C(F)(F)F)c1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6021 CN(c1ccccc1)[SH](=O)(c1ccc(-c2cccnn2)cc1)c1ccc(C2CCCCC2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6022 CN(c1ccccc1)[SH](=O)(c1ccc(-c2ccccc2)cc1)c1ccc(C(F)(F)F)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6023 CC(CCCC(=O)NO)c1ccc([SH](=O)(Nc2ccccc2)N(C)c2ccccc2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6024 COc1ccc([SH](=O)(Nc2ccc(C(=O)O)cc2)c2ccc(-c3nnnn3CCC(=O)O)cc2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6025 CN(c1ccccc1)[SH](=O)(c1ccc(-c2cccnc2)cc1)c1ccc(C2(C(=O)O)CCCC2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6026 CN(c1ccccc1)[SH](=O)(c1ccc(-c2cccnc2)cc1)c1ccc(C(F)(F)F)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6027 CN(c1ccccc1)[SH](=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(S(=O)(=O)c2ccccc2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6028 CN(c1ccccc1)[SH](=O)(c1ccc(-c2cccc3cccnc23)cc1)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6029 Cc1ccc([SH](=O)(Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
6030 CN(c1ccccc1)[SH](=O)(c1ccc(C2CCCCC2)cc1)c1ccc2[nH]ccc2c1 AlphaDrug 5MGL ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

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