An Introduction to Chemoinformatics (Paperback)

Andrew R. Leach

ISBN 10: 1402062907 / ISBN 13: 9781402062902

Published by Springer-Verlag New York Inc., New York, NY, 2007

About this Item

Paperback. Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems. This, the first text written specifically for this field, 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. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature. The book is aimed at graduate students, final-year undergraduates, and professional scientists. No prior knowledge is assumed other than a familiarity with chemistry and some basic mathematical concepts. Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems. Shipping may be from multiple locations in the US or from the UK, depending on stock availability.

Seller Inventory # 9781402062902

Bibliographic Details

• Title: An Introduction to Chemoinformatics (Paperback)
• Publisher: Springer-Verlag New York Inc., New York, NY
• Publication Date: 2007
• Language: English
• ISBN 10: 1402062907
• ISBN 13: 9781402062902
• Binding: Paperback
• Edition: 1st Edition
• Condition: new

About this title

Synopsis

Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems.

This, the first text written specifically for this field, 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. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.

The book is aimed at graduate students, final-year undergraduates, and professional scientists. No prior knowledge is assumed other than a familiarity with chemistry and some basic mathematical concepts.

Review

This is a rather remarkable little book. Just as its title promises, it provides an introduction to a very wide variety of chemoinformatic and CADD topics. Allthough the book is written for beginning graduate students and advanced undergraduates, it could certainly provide a very helpful overview for professionals with no prior knowledge of the subject matter.

Robert S. Pearlman, University of Texas at Austin.

J.Am. Chem. Soc., Vol 126, No. 4, 2004.