BioinformaticsbioRxivPreprint
Quantum Chemistry in a Pocket: A Multifaceted Tool to Link Structure and Activity
Filipe Menezes, Valeria Napolitano, Tony Fröhlich…·Grzegorz M. Popowicz
The paper introduces an algorithm for optimizing protein-ligand complex structures, improving data curation and analysis for drug discovery.
DOI 10.1101/2024.04.22.590615