Defining the discipline

Chemoinformatics
Johann Gasteiger and Thomas Engel (editors)
Weinheim: Wiley-VCH 2003 | Pp633 | ?60.00 (HB) | ISBN3527306811
Reviewed by Susan Boyd

If you’ve ever wondered what chemoinformatics is - and believe it or not, many people have judging by how often I have heard the question - then this book is the answer you’ve been looking for. This is an authoritative, but highly readable tome, spanning from the history of the discipline right through to how it can be used in real drug discovery applications.

Most of the book is written by individual members of Gasteiger’s research group, which adds variety to the narrative. Each chapter is prefaced with a set of learning objectives so the reader has very clear expectations at the outset, and each is concluded with a summary of the key learning points covered.

Fundamental principles of how molecules and reactions can be represented computationally are covered in depth, and the section on databases and data sources is very comprehensive indeed. Other topics include force fields/dynamics simulation, statistical methods for data analysis and chemical structure searching.

A very nice feature of the book is that it is peppered with useful internet addresses for data sources, general background information and software (some of which is freely available for personal research).

Tutorials are included periodically (although I could not discern a clear pattern to these), and on a chapter-by-chapter basis, relevant software, websites and further reading are provided.

The authors have set out to produce a comprehensive textbook on their subject, but they have achieved more than that.

This is a book which defines the discipline of chemoinformatics, and as such will help promote awareness of its existence. It will grace the shelf of even the most experienced chemoinformatician or computational chemist as an invaluable reference book, as well as being a great starting point for academic institutions planning coursework in the subject.