IUL Biotechnology Series

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Quoting Robert S. Pearlman, Coulter Sublett Regents Chair in Pharmacy in the University of Texas at Austin 'Pharmacophore perception and the use of perceived pharmacophores comprise the fundamental essence of all CADD methods.' Quoting the Editor's first sentence in the Preface of the book 'Perceiving a pharmacophore is the most important first step towards understanding the interaction between a receptor and a ligand.' While so fundamental in rational drug design, this is the very first book dedicated to pharmacophores. Therefore, Editor made it very comprehensive, both with respect to the coverage of prior art, but also with respect to what tools are available today, as well as the anticipated future directions. The book provides detailed guidelines for people who want to learn how to discover and develop pharmacophores in order to help design better drugs. It covers pharmacophore discovery techniques both from a series of active ligands, as well as from a receptor active site. It also provides detailed applications of pharmacophores that can be used to query databases of 3D structures, as well as in 3D-QSAR models for predicting the activities of compounds outside the domain of training sets. Finally, it covers some of the new algorithms that have been recently developed but have not made it into commercial software tools yet. Overall, this is an essential book for those who are involved in discovery, design, and optimization of new drug candidates.

     Written by the best experts in drug design from different countries.

      Edited by Osman F. Guner, Accelrys, San Diego California.

Reviews

This unique volume, focused on pharmacophore perception and applications, could not have been published at a more opportune time. Recent advances in combinatorial chemistry and high-throughput screening accentuate the importance of computer-assisted drug design (CADD) strategies and, in many respects, pharmacophore perception and the use of perceived pharmacophores comprise the basis of all CADD methods.

     The Editor has ensured that this book will appeal to a very broad audience. His own Introduction coupled with chapters by the pioneers in pharmacophore perception provide a clear perspective, which enables both novices and experts to appreciate the state-of-the-art perception methods described in subsequent chapters. He has also included chapters discussing applications ranging from qualitative (SAR) methods such as 3D searching and other forms of database mining to quantitative (QSAR) methods such as CoMFA and receptor-ligand docking scores. The two parts on analog-based and receptor-based pharmacophores correspond to the two fundamental approaches to CADD: ligand-based and receptor-based design.

     The discussions of background material and current methods, coupled with   a prospective discussion of future directions, will make this book a valuable resource for both the research lab and the classroom, now and for years to come.

Reviewer: Peter W. Sprague, Ph.D., Vice President for Drug Discovery, Dyax Corp., Cambridge, Mass.

When large molecules bind to each other, certain strategically positioned functional groups provide most of the binding energy. If these pharmacophores can be identified and their interrelationships understood, drug design becomes much more rational. Furthermore, pharmacophores, can be presented in electronic form as individual or collections of, three dimensional objects...

     There are several approaches toward pharmacophore detection and presentation under development today and many of them are covered in this book. Some of these remain too complicated for general use, but there is a trend toward methods that are technically sophisticated, yet understandable and operationally simple enough to appeal to all drug development scientists. With these, we are on track toward providing computational methods that will be as enabling for drug design as NMR techniques and software have been for drug synthesis.