The experiment is the limit

The maximal and current accuracy of rigorous protein-ligand binding free energy calculations

(2023) Gregory A. Ross et al.   Communications Chemistry

Contemporary Computational Applications and Tools in Drug Discovery

(2022) Philip B. Cox et al.   ACS Medicinal Chemistry Letters

Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches

(2021) Vytautas Gapsys et al.   Communications Chemistry

Assessment of Binding Affinity via Alchemical Free Energy Calculations

(2020) Maximilian Kuhn et al.   Journal of Chemical Information and Modeling

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

(2020) Christina E. M. Schindler et al.   Journal of Chemical Information and Modeling

Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery

(2020) Tai-Sung Lee et al.   Journal of Chemical Information and Modeling

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

(2015) Lingle Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Experimental Uncertainty of Heterogeneous Public Ki Data

(2012) Christian Kramer et al.   JOURNAL OF MEDICINAL CHEMISTRY