Subject: Book Announcement: An Introduction to Chemoinformatics

From: Peter Butler <[email-masked]>
Date: Mon, 31 Mar 2003 13:03:57 +0200

An Introduction to Chemoinformatics
Co-authored by
Andrew R. Leach & Valerie J. Gillet

Dear Colleagues,

We are pleased to announce this forthcoming book title. Please find below
some brief details as well as an abbreviated Table of Contents.  

Please contact me if you require further information.

Kind regards,

Peter Butler
Publishing Manager
BioMedical Unit
Kluwer Academic Publishers

E-mail: [email-masked]

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Chemoinformatics is emerging as a key tool for managing and analysing the
vast quantitites of data that are generated by techniques such as
combinatorial chemistry and high-throughput screening. Chemoinformatics
techniques provide the means to convert such data into information and facts
and thence into knowledge and rules. Chemoinformatics also provides a vital
link between the world of real, existing compounds and the immense virtual
or in silico world of molecules that could be made. Chemoinformatics draws
upon techniques from many disciplines including computer science,
mathematics, graphics and visualisation and computational chemistry to
tackle these problems.

The text aims to provide an introduction to the major techniques of
chemoinformatics. 
The first part of the book deals with the representation of 2D and 3D
molecular structures, the calculation of molecular descriptors and the
construction of mathematical models. The second part describes other
important topics including molecular similarity and diversity, the analysis
of large data sets, virtual screening, and library design. The book is aimed
at graduate students, final-year undergraduates, and professional scientists
who wish to learn more about the subject. No prior knowledge is assumed
other than a familiarity with chemistry and some basic mathematical
concepts.

Key features include:
* clearly written, assuming little prior knowledge
* major concepts are accompanied by simple illustrative examples 
* supplemented with case studies from the literature 
* extensive list of references and suggestions for further reading 
* includes up-to-date methods

Table of Contents

1. Representation and manipulation of 2D molecular structures 
2. Representation and manipulation of 3D molecular structures 
3. Molecular descriptors 
4. Computational models 
5. Similarity methods 
6. Selecting diverse sets of compounds 
7. Analysis of high-throughput screening data 
8. Virtual screening 
9. Combinatorial chemistry and library design

Approximately 250 pages