An Introduction to Chemoinformatics revised edition


Authors: Andrew R. Leach, Valerie J. Gillet

ISBN: 9788184892550

Copy Right Year:  2007

Pages:  272

Binding: Soft Cover

Publisher:  Springer

SKU: 9788184892550 Category:


Chemoinformatics is key to the management and analysis of the vast quantities of data generated by techniques such as combinatorial chemistry and high-throughput screening. Chemoniformatics draws upon techniques from many disciplines including computational chemistry, computer science, mathematics and data visualization.

This text aims to provide a comprehensive 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.

Additional information

Weight .35 kg
Dimensions 23 × 16 × 1 cm

Table of Content

Introduction to the Paperback Edition


Representation and Manipulation of 2D Molecular Structures

Representation and Manipulation of 3D Molecular Structures

Molecular Descriptors

Computational Models

Similarity Methods

Selecting Diverse Sets Compounds

Analysis of High-Throughput Screening Data

Virtual Screening

Combinatorial Chemistry and Library Design

Appendix 1. Matrices ,Eigenvectors and Eigenvalues

Appendix 2.  Conformation, Energy Calculations and Energy Surfaces

Further Reading




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