Molecular Similarity - Concepts and Applications for Pharmaceutical Research

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.