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• W4328137143 startingPage "117255" @default.
• W4328137143 abstract "Barriers to the ready adoption of biocatalysis into asymmetric synthesis for early stage medicinal chemistry are addressed, using ketone reduction by alcohol dehydrogenase as a model reaction. An efficient substrate screening approach is used to show the wide substrate scope of commercial alcohol dehydrogenase enzymes, with a high tolerance to chemical groups employed in drug discovery (heterocycle, trifluoromethyl and nitrile/nitro groups) observed. We use our screening data to build a preliminary predictive pharmacophore-based screening tool using Forge software, with a precision of 0.67/1, demonstrating the potential for developing substrate screening tools for commercially available enzymes without publicly available structures. We hope that this work will facilitate a culture shift towards adopting biocatalysis alongside traditional chemical catalytic methods in early stage drug discovery." @default.
• W4328137143 created "2023-03-22" @default.
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• W4328137143 date "2023-04-01" @default.
• W4328137143 modified "2023-09-30" @default.
• W4328137143 title "A pharmacophore-based approach to demonstrating the scope of alcohol dehydrogenases" @default.
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• W4328137143 doi "https://doi.org/10.1016/j.bmc.2023.117255" @default.
• W4328137143 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36966660" @default.
• W4328137143 hasPublicationYear "2023" @default.
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