A brief review of protein–ligand interaction prediction

Abstract

The task of identifying protein–ligand interactions (PLIs) plays a prominent role in the field of drug discovery. However, it is infeasible to identify potential PLIs via costly and laborious in vitro experiments. There is a need to develop PLI computational prediction approaches to speed up the drug discovery process. In this review, we summarize a brief introduction to various computation-based PLIs. We discuss these approaches, in particular, machine learning-based methods, with illustrations of different emphases based on mainstream trends. Moreover, we analyzed three research dynamics that can be further explored in future studies.

Keywords

• Protein–ligand interactions
• Drug-target binding affinity
• Drug discovery
• Machine learning