Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design

Abstract

The expansion of the chemical space to tangible libraries containing billions of synthesizable molecules opens exciting opportunities for drug discovery, but also challenges the power of computer-aided drug design to prioritize the best candidates. This directly hits quantum mechanics (QM) methods, which provide chemically accurate properties, but subject to small- sized systems. Preserving accuracy while optimizing the computational cost is at the heart of many efforts to develop high-quality, efficient QM-based strategies, reflected in refined algorithms and computational approaches. The design of QM- tailored physics-based force fields and the coupling of QM with machine learning, in conjunction with the computing perfor- mance of supercomputing resources, will enhance the ability to use these methods in drug discovery. The challenge is formi- dable, but we will undoubtedly see impressive advances that will define a new era.