Automated relative binding free energy calculations from SMILES to ΔΔG.

ABSTRACT: 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. However, relative FE calculations are complex to set up, require significant expert intervention to prepare the calculation and analyse the results or are provided only as closed-source software, not allowing for fine-grained control over the underlying settings. In this work, we introduce an end-to-end relative FE workfl

SUBMITTER: Moore JH 

PROVIDER: S-EPMC10140266 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature