Machine Learning-Based Scoring Functions, Development and Applications with SAnDReS.
Journal:
Current medicinal chemistry
Published Date:
Jan 1, 2021
Abstract
BACKGROUND: Analysis of atomic coordinates of protein-ligand complexes can provide three-dimensional data to generate computational models to evaluate binding affinity and thermodynamic state functions. Application of machine learning techniques can create models to assess protein-ligand potential energy and binding affinity. These methods show superior predictive performance when compared with classical scoring functions available in docking programs.