BioinformaticsbioRxivPreprint
Assessing the ligand native-like pose using a quantum mechanical-derived hydropathic score for protein-ligand complementarity
Brian Medel-Lacruz, William J. Zamora, Enric Herrero…·Francisco Javier Luque
The paper evaluates hydropathic scoring functions to identify near-native ligand-protein poses using a benchmark dataset of 1000 complexes, achieving 90% predictive accuracy when accounting for conformational stress.
DOI 10.1101/2025.10.20.683430