Written with the practicing medicinal chemist in mind, this is the first modern handbook to systematically address the topic of bioisosterism.
As such, it provides a ready reference on the principles and methods of bioisosteric replacement as a key tool in preclinical drug development.
The first part provides an overview of bioisosterism, classical bioisosteres and typical molecular interactions that need to be considered,
while the second part describes a number of molecular databases as sources of bioisosteric identification and rationalization. The third part
covers the four key methodologies for bioisostere identification and replacement: physicochemical properties, topology, shape, and overlays of
protein-ligand crystal structures. In the final part, several real-world examples of bioisosterism in drug discovery projects are discussed.
With its detailed descriptions of databases, methods and real-life case studies, this is tailor-made for busy industrial researchers with little time for reading, while remaining easily accessible to novice drug developers due to its systematic structure and introductory section.Content:
Chapter 1 Bioisosterism in Medicinal Chemistry (pages 1?14): Dr. Nathan Brown
Chapter 2 Classical Bioisosteres (pages 15?29): Caterina Barillari and Dr. Nathan Brown
Chapter 3 Consequences of Bioisosteric Replacement (pages 31?51): Dennis A. Smith and David S. Millan
Chapter 4 Bioster: A Database of Bioisosteres and Bioanalogues (pages 53?74): Istvan Ujvary and Julian Hayward
Chapter 5 Mining the Cambridge Structural Database for Bioisosteres (pages 75?101): Colin R. Groom, Tjelvar S. G. Olsson, John W. Liebeschuetz, David A. Bardwell, Ian J. Bruno and Frank H. Allen
Chapter 6 Mining for Context?Sensitive Bioisosteric Replacements in Large Chemical Databases (pages 103?127): George Papadatos, Michael J. Bodkin, Valerie J. Gillet and Peter Willett
Chapter 7 Physicochemical Properties (pages 129?139): Peter Ertl
Chapter 8 Molecular Topology (pages 141?153): Dr. Nathan Brown
Chapter 9 Molecular Shape (pages 155?166): Pedro J. Ballester and Dr. Nathan Brown
Chapter 10 Protein Structure (pages 167?181): James E. J. Mills
Chapter 11 The Drug Guru Project (pages 183?198): Kent D. Stewart, Jason Shanley, Karam B. Alsayyed Ahmed and J. Phillip Bowen
Chapter 12 Bioisosteres of an NPY?Y5 Antagonist (pages 199?215): Nicholas P. Barton and Benjamin R. Bellenie
Chapter 13 Perspectives from Medicinal Chemistry (pages 217?230): Nicholas A. Meanwell, Marcus Gastreich, Matthias Rarey, Mike Devereux, Paul L. A. Popelier, Gisbert Schneider and Peter Willett
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