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The maximal and current accuracy of rigorous protein-ligand binding free energy calculations - Communications Chemistry

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The maximal and current accuracy of rigorous protein-ligand binding free energy calculations - Communications Chemistry

Computational techniques can speed up the identification of hits and accelerate the development of candidate molecules for drug discovery. Among techniques for predicting relative binding affinities, the most consistently accurate is free energy perturbation (FEP), a class of rigorous physics-based methods. However, uncertainty remains about how accurate FEP is and can ever be.

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The maximal and current accuracy of rigorous protein-ligand binding free energy calculations - Communications Chemistry

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The maximal and current accuracy of rigorous protein-ligand binding free energy calculations - Communications Chemistry

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