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In Silico Methods for Ranking Ligand–Protein Interactions and Predicting Binding Affinities: Which Method is Right for You?

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Measuring how well a ligand binds to its target is a central aim of all drug discovery programs and a range of computational methods can be used. So how do you decide which method is right for you? In this open-access editorial, Cresset authors Stuart Lang, Natércia Braz, Martin Slater and Nathan Kidley provide an overview of the methods available detailing the accuracy that can be achieved for each and the computational resources required.

In Silico Methods for Ranking Ligand–Protein Interactions and Predicting Binding Affinities: Which Method is Right for You?
Stuart Lang, Natércia F. Braz, Martin J. Slater, and Nathan J. Kidley
Journal of Medicinal Chemistry 2025 68 (19), 19795-19799
DOI: 10.1021/acs.jmedchem.5c02582

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