An Introduction to Chemoinformatics

Front Cover
Springer, Sep 4, 2007 - Science - 255 pages

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.

 

What people are saying - Write a review

We haven't found any reviews in the usual places.

Contents

REPRESENTATION AND MANIPULATION
27
MOLECULAR DESCRIPTORS
53
COMPUTATIONAL MODELS
75
SIMILARITY METHODS
99
SELECTING DIVERSE SETS OF COMPOUNDS
119
ANALYSIS OF HIGHTHROUGHPUT
141
VIRTUAL SCREENING
159
COMBINATORIAL CHEMISTRY
183
Practical Examples of Library Design
196
FURTHER READING
211
SUBJECT INDEX
245
Copyright

Other editions - View all

Common terms and phrases

Bibliographic information