Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions

Machine learning (ML) techniques offer a novel and exciting approach in the drug discovery field. One might even argue that their current expansion may push traditional MM modeling techniques to a secondary role in modeling methods. In this review article, we advocate that a combination of both techniques could be the most efficient implementation in the coming years. Focusing on drug-target affinity predictions, we first review pure ML approaches. Then, we introduced recent developments in mixing ML and MM methods in a single combined manner. Finally, we show the detailed implementation of a real industrial prospective study where nanomolar hits, on a kinase target, were obtained by combination of state of the art Monte Carlo MM simulations (PELE) with a ML ranking function.This article is categorized under:Structure and Mechanism > Computational Biochemistry and BiophysicsData Science > Artificial Intelligence/Machine LearningMolecular and Statistical Mechanics > Molecular Mechanics