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- W2022208576 abstract "Abstract A new method was implemented in the in‐house program @ lic& to rationally combine structure‐ and ligand‐based design through nondeterministic rescoring of docking poses for the automated generation of structural alignments of a series of benzamidine compounds acting as protease inhibitors. Such alignments enable 3D‐QSAR models to explain enzyme selectivity and to retrieve with high sensitivity active hits from a pool of 260 structurally‐related benzamidine derivatives." @default.
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- W2022208576 date "2009-08-01" @default.
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- W2022208576 title "Investigating Enzyme Selectivity and Hit Enrichment by Automatically Interfacing Ligand- and Structure-Based Molecular Design" @default.
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