Virtual Screening in Drug Discovery

Clarifying the scope and limitations of virtual screening, this book explores the algorithms involved and how to use them, offering easy access to strategies and techniques for lead discovery. Part I offers perspectives on ligand-based and docking-based virtual screens, framing the challenges facing the field. Part II covers the choice of compounds best suited as drug leads and Part III discusses ligand-based approaches. Part IV outlines some important and practical considerations relating to the energetics of protein-ligand binding and target-site topography. Part V discusses specific docking algorithms and strategies.