This monograph provides a comprehensive and practical introduction to molecular docking, a pivotal computational technique in drug design, structural biology, and bioinformatics. It focuses on the theoretical foundations of molecular interactions, explores widely used docking software, and offers hands-on examples to guide readers through real-world applications. Designed for both expert and non-expert researchers, the book serves as an accessible yet rigorous resource, making it an ideal tool for graduate-level courses in computational chemistry or drug discovery.

Dr. Elvis Martis is an accomplished computational chemist with over five years of experience specializing in molecular dynamics, free-energy calculations, and structure-based drug design, with a particular focus on protein-protein interactions and small-molecule discovery. His expertise spans hit identification, lead optimization, and the application of cutting-edge protein design algorithms such as Rosetta and ProteinMPNN to develop novel peptide inhibitors. With a strong foundation in pharmacy and computational chemistry, he leverages his interdisciplinary background to design innovative computational experiments that advance drug discovery efforts.
He was a postdoctoral fellow at Nantes Université, where he led in-silico screening and peptide binder design projects targeting protein-protein interfaces. His prior roles include assistant professor at Bombay College of Pharmacy, where he taught organic and medicinal chemistry and supervised research projects focusing on early-phase drug discovery and molecular modeling. He is proficient in a wide range of software tools and programming languages, has contributed to multiple peer-reviewed publications, and has received several awards and fellowships recognizing his scientific achievements and research excellence.