The development of novel therapeutic strategies is often hindered by the high cost and failure rates of traditional experimental pipelines. Computational methods have become indispensable, offering a rapid and cost-effective pathway to identify new therapeutic targets, screen candidates, predict interactions, and understand complex biological mechanisms in silico.

The aim of this Methods Collection is to assemble and visualize cutting-edge computational protocols used in modern therapeutic design. We will feature a range of techniques, starting from bioinformatics pipelines for target identification, followed by molecular dynamics simulations, Density Functional Theory (DFT) calculations for both small molecules and nanomaterials, and advanced docking protocols. This collection will serve as a vital, practical resource, enabling researchers to replicate and apply these powerful, multi-scale computational approaches to accelerate the discovery of novel therapeutic targets and the development of new interventions.