Multi-Scale Modeling in Drug Discovery Against Infectious Diseases

This work discusses the idea that drug discovery, instead of being performed through a series of filtering-based stages, should be viewed as a multi-scale optimization problem. Here, the most promising multi-scale models are analyzed in terms of their applications, advantages, and limitations in the search for more potent and safer chemicals against infectious diseases. Multi-scale de novo drug design is highlighted as an emerging paradigm, able to accelerate the discovery of more effective antimicrobial agents.