Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.1].

ABSTRACT: Free energy calculations are rapidly becoming indispensable in structure-enabled drug discovery programs. As new methods, force fields, and implementations are developed, assessing their expected accuracy on real-world systems (benchmarking) becomes critical to provide users with an assessment of the accuracy expected when these methods are applied within their domain of applicability, and developers with a way to assess the expected impact of new methodologies. These assessments require construction of a benchmark-a set of well-prepared, high quality systems with corresponding experimental measurements designed to ensure the resulting calculations provide a realistic assessment of expected performance when these methods are deployed within their domains of applicability. To date, t

SUBMITTER: Hahn DF 

PROVIDER: S-EPMC9662604 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature