Drug Design, Development and Therapy

Modern Computational Approaches for Drug Design and Discovery

Computer-aided drug design (CADD) is a fundamental component of contemporary drug discovery. CADD methods are generally divided into two main categories: Structure-Based Drug Design (SBDD) and Ligand-Based Drug Design (LBDD). The swift advancements in crystallography and homology modeling have greatly improved structure-based virtual screening, facilitating the effective identification of potential drug candidates in the initial stages of drug discovery. Furthermore, the rise in accessible computational power has enhanced the implementation of traditional in silico drug design and discovery methods, allowing for the rapid screening of extensive chemical libraries. This Collection gathers the most recent advancements in the development and application of computational methods for drug design and discovery, along with their application in preclinical research.