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Updated: Aug 20, 2026

Structure-Guided Design and Development of Novel Cyclophilin A Inhibitors and Ganoderiol-F Derivatives: An In-Silico Approach
Published on: June 23, 2026
In silico methods for predicting ligand binding determinants of cytochromes P450
Marcel J de Groot1, Stewart B Kirton, Michael J Sutcliffe
1Department of Medicinal Informatics, Structure & Design, Pfizer Global Research & Development, Sandwich Laboratories, Kent CT13 9NJ, UK. marcel.degroot@pfizer.com
Abstract:
A large number of computational methodologies have been used to predict, and thus help explain, the metabolism catalysed by the enzymes of the cytochrome P450 superfamily (P450s). A summary of the methodologies and resulting models is presented. This shows that investigations so far have focused on just a few of the many P450s, mainly those that are involved in drug metabolism. The models have evolved from simple comparisons of known substrates to more elaborate models requiring considerable computer power. These help to explain and, more importantly, predict the involvement of P450s in the metabolism of specific compounds.
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