David Alencar Araripe on Muck Rack

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Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site

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By Alejandro Díaz-Holguín, Antti Poso, David Alencar Araripe
| dx.doi.org
Introduction Click to copy section linkSection link copied! Relative binding free energy estimation (RBFE) methods such as free energy perturbation (FEP) have become valuable tools in drug discovery for predicting how chemical modifications affect ligand binding affinities. (1,2) These physics-based computational methods help medicinal chemists prioritize compounds for synthesis, streamlining lead optimization.
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