Molecular similarity is the foundational principle for drug design, wherein new molecules are designed that are "similar enough" to known compounds to have a good chance at being active but "different enough" to have a chance at being superior. Quantifying the level of similarity or dissimilarity between two molecules has been a long-standing area of investigation, and decades of research have yielded an impressive array of tools and techniques for measuring and calculating these relationships. Molecular Similarity: Concepts and Applications for Pharmaceutical Research provides a comprehensive review of "best practices" within the field of molecular similarity as it applies to drug design, covering fundamentals and concepts, case studies, and strategies for integration. Topics covered include: - theory and concepts in molecular similarity - 1-D, 2-D and 3-D methods for chemical similarity - biochemical similarity - target similarity - pockets and docking - integrating multiple approaches to chemical similarity - case studies in lead discovery, optimization and target discovery; kinome/GPCR profiling; polypharmacology; and off-target discovery Molecular Similarity: Concepts and Applications for Pharmaceutical Research will appeal to both the newcomer and the expert, providing a foundational text upon which to gain familiarity with the field, develop localized strategies, and conduct further research.
Publisher: John Wiley & Sons Inc
Number of pages: 352
Dimensions: 244 x 170 mm
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