International Business Machines Corporation
ALTERING PROTEIN-LIGAND STRUCTURE ACCORDING TO PROTEIN-LIGAND BINDING AFFINITY

Abstract:

Altering protein-ligand structures by generating molecular trajectory data for a protein-ligand structure, determining a molecular level binding affinity according to the molecular trajectory data, determining an atom level binding affinity for a first atom of the protein-ligand structure according to the molecular trajectory data, determining a correlation between the atom level and the molecular level binding affinities, and altering the protein-ligand structure according to the correlation.