Humana Quantum Mechanics in Drug Discovery: 2114 Methods Book

Explore the practical applications of quantum mechanical (QM) methods in modern drug discovery with this specialized volume from the Methods in Molecular Biology series. This book provides a detailed look at how QM approaches address fundamental challenges in the pharmaceutical development process. Readers will learn how to use these methods to characterize protein-water-ligand and protein-protein interactions, which is essential for understanding molecular behavior. The text covers technical processes such as providing estimates of binding affinities, determining ligand energies, and identifying bioactive conformations. This resource is designed to assist in the refinement of molecular geometries and the scoring of docked protein-ligand poses. It also covers advanced topics including molecular similarity, structure-activity-relationship (SAR) analysis, and ADMET prediction. As part of the highly successful Methods in Molecular Biology series, this book serves as a technical guide for professionals working in drug design and molecular research.