Book Review

Chemoinformatics and Computational Chemical Biology, (Methods in Molecular Biology no. 672) J. Bajorath, Ed., Springer, New York, 2011, $159.00 (Hardcover). 588 pages.ISBN: 978-1-60761-838-6

ImageWhen I first received this book I sent out a bid for volunteers to write review.  No one stepped forward so I’ll give it a try. Since the relevant journals do not or no longer publish book reviews, CIB is apparently the only medium for reviews on chemical information, cheminformatics, and related subjects.

Forty-one authors wrote 22 chapters for this compendium, including CINF notables Wendy Warr, Peter Willett, and Rajarshi Guha. The book is an update and an extension of a previous volume in the series.1 Several topics in chemical biology are discussed as well as in cheminformatics per se

The book begins with an excellent introductory chapter by Wendy Warr (37 pages, 273 refs.). A general history of cheminformatics up until 2000 is provided, followed by summaries of recent trends which are further elaborated upon in the remaining chapters. This review will be largely confined to the introduction.

Cheminformatics is still in search of a uniform title. The former seems to be the most preferred, but chem(o)informatics, chemoinformatics (per the book title), and chemical information are also used.  In fact, the journal for publishing papers in the area, J. Chem. Inform. Modeling, continues to use “chemical information” although we veterans of the development of chemical information might disagree with this “subset”, although relevant, used as a subject title for the entire field.

A definite link with “classical” chemical information is representation of chemical structures. The Morgan Algorithm (CAS; proprietary), InChI (ChemSpider inter alia, open), and SMILES (varied, proprietary) are discussed and referenced. In addition, developments in computing environments, open systems, the predominant influence of industry, docking, de novo design, molecular similarity, prediction of metabolism, pharmacophores, data reduction and visualization, and text mining are summarized. These latter subjects along with others (Bayesian methods, combinatorial libraries, statistical techniques) are discussed in detail in the remaining chapters.

Readers less familiar with the topics will find the introduction worth studying.  Those with more detailed backgrounds (and those wishing to gain proficiency) in the various topics will find this book and excellent resource.

1. Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery (Methods in Molecular Biology no. 275), Bajorath, J., Ed., Springer, New York, 2004.

Robert E. Buntrock,
Buntrock Associates,
Orono, ME  04473

New Book:

Library Design, Search Methods, and Applications of Fragment-Based Drug Design
Editor: Rachelle J. Bienstock
ACS Symposium Series
Volume 1076
Publication Date (Web): September 30, 2011
Sponsoring Divisions: ACS Division of Chemical Information;
ACS Division of Computers in Chemistry