This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spectroscopy, mass spectroscopy, generative machine learning for inverse molecular design, quantum mechanics/molecular mechanics (QM/MM,ONIOM) and quantum molecular dynamics (QMT) methods. Particular attention is given to computational search techniques applied to peptide vaccines using novel mathematical descriptors and structure and ligand-based virtual screening techniques in drug discovery research. Given its scope, the book is a valuable resource for students, researchers and professionals frompharmaceutical industry interested in drug design and discovery.

Kinetic profiling of fragments by TR-FRET

Role of Structural biology in drug discovery with emphasis on X-ray crystallography
A computational search for peptide vaccines using novel mathematical descriptors of sequences of emerging pathogens
Solution NMR methods in Drug Discovery for the series
Applications of Mass Spectrometry in Herbal Drug Research
Generative machine learning for drug discovery
Structure and ligand based virtual screening in drug discovery
Quantum Chemical and Quantum Dynamics Techniques for Drug Discovery Including Bioinorganic Compounds.