It is Not Always Crystal Clear: In-Pocket Analysis for Understanding Binding Site Microenvironment Properties
Filipe Menezes, Tony Fröhlich, Lucy C. Schofield, Julian Cremer, Jon Agirre, Robbie P. Joosten, Raphaël Bourgeas, Sihyun Sung, José Antonio Márquez, Garib N. Murshudov, Oliver Plettenburg, Michael Sattler, Grzegorz M. Popowicz
The paper introduces In-Pocket, a computational method that validates and improves the chemical accuracy of protein-ligand binding interfaces using quantum mechanics and experimental data.
bioRxiv · Sep 24, 2025 · PreprintBioinformatics