Recent progress on the prospective application of machine learning to structure-based virtual screening

Abstract

As more bioactivity and protein structure data become available, scoring functions (SFs) using machine learning (ML) to leverage these data sets continue to gain further accuracy and broader applicability. Advances in our understanding of the optimal ways to train and evaluate these ML-based SFs have introduced further improvements. One of these advances is how to select the most suitable decoys (molecules assumed inactive) to train or test an ML-based SF on a given target. We also review the latest applications of ML-based SFs for prospective structure-based virtual screening (SBVS), with a focus on the observed improvement over those using classical SFs. Finally, we provide recommendations for future prospective SBVS studies based on the findings of recent methodological studies.

Keywords: Artificial intelligence; Machine learning; Molecular docking; Scoring functions; Virtual screening.