Binding affinity prediction for protein-ligand complex using deep attention mechanism based on intermolecular interactions.
Journal:
BMC bioinformatics
Published Date:
Nov 8, 2021
Abstract
BACKGROUND: Accurate prediction of protein-ligand binding affinity is important for lowering the overall cost of drug discovery in structure-based drug design. For accurate predictions, many classical scoring functions and machine learning-based methods have been developed. However, these techniques tend to have limitations, mainly resulting from a lack of sufficient energy terms to describe the complex interactions between proteins and ligands. Recent deep-learning techniques can potentially solve this problem. However, the search for more efficient and appropriate deep-learning architectures and methods to represent protein-ligand complex is ongoing.