BioinformaticsbioRxivPreprint
It is Not Always Crystal Clear: In-Pocket Analysis for Understanding Binding Site Microenvironment Properties
Filipe Menezes, Tony Fröhlich, Lucy C. Schofield…·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.
DOI 10.1101/2025.09.24.678379