Unravelling Molecular Docking From Theory to Practice

Molecular docking is an important computational tool in modern drug discovery, structural biology and biomolecular studies. The docking methods in this book are discussed concisely and practically, with key topics including docking algorithms, scoring function, ligand and receptor flexibility, and AI-assisted optimization. Real-world examples, such as virtual screening and lead optimization, as well as protein-protein and protein-nucleic acid interactions, are covered in detail. With a balance of theory and practice, the book is a must-read for students, researchers and professionals in computational chemistry, pharmacy and biomedicine.