Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks [Article v0.2]

By David F. Hahn, C. Bayly, Hannah E. Bruce Macdonald, John D. Chodera, Vytautas Gapsys, A. Mey, David L. Mobley, Laura Pérez, Christina E. M. Schindler, G. Tresadern and 1 more. 2021

Citations in the corpus

• Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field (2023, unknown): “The json files ‘1-2-0-opt-set-v3.json‘ and ‘1-2-0-td-set.json‘ for opt-geo targets and torsion-profile targets respectively, contain the QCA record information.”