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A practical overview of classical atomistic MD methodologies commonly used in medicinal chemistry, including force-field-based simulations, enhanced sampling techniques, and free-energy calculation methods such as alchemical and end-point approaches are provided.
AdaptiveFlow enables drug discovery at unprecedented scale and supports the development of AI-driven methods, and identifies nanomolar inhibitors of two disease-relevant targets, ferroptosis suppressor protein 1 and poly(ADP-ribose) polymerase 1.
Assessment of pose prediction methods when the bound structure of a reference ligand is known and the likely binding mode(s) of a related compound are needed, and this work focuses on cases where the new compound has multiple potential binding modes.
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