Machine-learning methods for ligand–protein molecular docking.

• Comparative review of molecular docking scoring methods, with and without machine learning. • Analysis of most common data representation methods. • General trends for Deep Learning strategies on molecular docking. • An overview of popular datasets to improve your models. 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. [ABSTRACT FROM AUTHOR]