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Automated relative binding free energy calculations from SMILES to ΔΔG - Communications Chemistry

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Automated relative binding free energy calculations from SMILES to ΔΔG - Communications Chemistry

In drug discovery, computational methods are a key part of making informed design decisions and prioritising experiments. In particular, optimizing compound affinity is a central concern during the early stages of development. In the last 10 years, alchemical free energy (FE) calculations have transformed our ability to incorporate accurate in silico potency predictions in design decisions, and represent the 'gold standard' for augmenting experiment-driven drug discovery.

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Automated relative binding free energy calculations from SMILES to ΔΔG - Communications Chemistry

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Automated relative binding free energy calculations from SMILES to ΔΔG - Communications Chemistry

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