Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series.
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ABSTRACT:
SUBMITTER: Sabanes Zariquiey F
PROVIDER: S-EPMC10577236 | biostudies-literature | 2023 Apr
REPOSITORIES: biostudies-literature
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Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series.
Sabanés Zariquiey Francesc F Pérez Adrià A Majewski Maciej M Gallicchio Emilio E De Fabritiis Gianni G
Journal of chemical information and modeling 20230412 8
The accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However, the accuracy and reliability of these methods can vary depending on the methodology. In this study, we evaluate the performance of a relative binding free energy protocol based on the alchemical transfer method (ATM), a novel approach based on a coordinate transformation that swaps the positions of two ligands. The r ...[more]
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