Machine-learning methods for ligand-protein molecular docking

Abstract

Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains use AI, including molecular simulation for drug discovery. In this review, we provide an overview of ligand-protein molecular docking and how machine learning (ML), especially deep learning (DL), a subset of ML, is transforming the field by tackling the associated challenges.

Keywords: Data representation; Deep learning; Machine learning; Molecular docking; Sampling; Scoring.