BOOK REVIEWS
J. Chem. Inf. Model., Vol. 49, No. 1, 2009 153
BOOK REVIEWS
Book Review of Molecular Design (Concepts and Applications) Molecular Design (Concepts and Applications). By Gisbert Schneider and Karl-Heinz Baringhaus.Wiley-VCH: Weinheim, 2008. xv + 262 pp. ISBN 978-3-527-31432-4. Hardcover, (euro) 49.90, U.S. $75.00. This book provides a brilliant first access to the interdisciplinary field of molecular design and shows the principles and concepts of computer-assisted drug discovery by introducing computer-based methods to design and analyze small molecules as drugs, enzyme inhibitors, probes, and markers for biomolecules. Addressed to a wide audiencesfrom students of chemistry or life science, through interested medicinal chemists and bioinformaticians, to experienced modelers and lecturerssthe book provides in its first two chapters an introduction to level the principles in molecular modeling (keywords include molecular objects, surfaces, conformation, similarity, drug-likeness, thermodynamics, QSAR, receptor-ligand interaction, docking). The middle chapters deal with concepts of computer-assisted molecular design (keywords include drug targets, binding sites, ligand-based design, compound libraries, de noVo design) and with the methods involved (keywords are high-throughput screening, virtual screening, similarity searching, docking and scoring, scaffold-hopping). The final chapter presents modern techniques for model buildingswith emphasis on machine-learning methodss considering ADMET properties (keywords include pro-drugs, lead
finding/optimization, PCA, PLS, SOM, Bayesian classifier, neural networks, SVM). This is a clearly structured book with a short introduction to each chapter, and its quality is embodied by a large number of color illustrations. The text is straightforward to read with an appropriate index along with very helpful, recent references collected at the end of each chapter for further in-depth reading. So called “boxes,” irregularly spread over the chapters, describe concepts in more detail or give particular applications in molecular design; examples include pharmacophore models with LIQUID and optimization with machine learning methods. Case studies are provided in virtual screening or machine learning, and various specific practical examples give a further overview of the different approaches. The book provides no accompanying data or software on CD-ROM, but this is not essential for its purpose. In summary, this textbook focuses on particular aspects of molecular modeling and offers guidance from first principles to state-of-the-art techniques in virtual screening and molecular design. Thus, it is considered a “must have,” especially for the addressed audience interested in this field.
Thomas Engel Ludwig-Maximilians-UniVersita¨t Munich CI8003072 10.1021/ci8003072
