Handbook of Chemoinformatics Algorithms / Edition 1

Handbook of Chemoinformatics Algorithms / Edition 1

by Jean-Loup Faulon, Andreas Bender
     
 

ISBN-10: 1420082922

ISBN-13: 9781420082920

Pub. Date: 04/23/2010

Publisher: Taylor & Francis

Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.

After a historical perspective

Overview

Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.

After a historical perspective of the applications of algorithms and graph theory to chemical problems, the book presents algorithms for two-dimensional chemical structures and three-dimensional representations of molecules. It then focuses on molecular descriptors, virtual screening methods, and quantitative structure–activity relationship (QSAR) models, before introducing algorithms to enumerate and sample chemical structures. The book also covers computer-aided molecular design, reaction network generation, and open source software and database technologies. The remaining chapters describe techniques developed in the context of bioinformatics and computational biology and their potential applications to chemical problems.

This handbook presents a selection of algorithms relevant in practice, making the book useful to those working in the field. It offers an up-to-date account of many algorithmic aspects of chemoinformatics.

Product Details

ISBN-13:
9781420082920
Publisher:
Taylor & Francis
Publication date:
04/23/2010
Series:
Chapman & Hall/CRC Mathematical and Computational Biology Series
Pages:
454
Product dimensions:
6.10(w) x 9.30(h) x 1.10(d)

Table of Contents

Representing 2D Chemical Structures with Molecular Graphs, Ovidiu Ivanciuc

Algorithms to Store and Retrieve 2D Chemical Structures, Milind Misra and Jean-Loup Faulon

3D Molecular Representations, Egon L. Willighagen

Molecular Descriptors, Nikolas Fechner, Georg Hinselmann, and Jörg Kurt Wegner

Ligand- and Structure-Based Virtual Screening, Robert D. Clark and Diana C. Roe

Predictive Quantitative Structure–Activity Relationships Modeling: Data Preparation and the General Modeling Workflow, Alexander Tropsha and Alexander Golbraikh

Predictive Quantitative Structure–Activity Relationships Modeling: Development and Validation of QSAR Models, Alexander Tropsha and Alexander Golbraikh

Structure Enumeration and Sampling, Markus Meringer

Computer-Aided Molecular Design: Inverse Design, Donald P. Visco, Jr.

Computer-Aided Molecular Design: De Novo Design, Diana C. Roe

Reaction Network Generation, Jean-Loup Faulon and Pablo Carbonell

Open Source Chemoinformatics Software and Database Technologies, Rajarshi Guha

Sequence Alignment Algorithms: Applications to Glycans, Trees, and Tree-Like Structures, Tatsuya Akutsu

Machine Learning-Based Bioinformatics Algorithms: Application to Chemicals, Shawn Martin

Using Systems Biology Techniques to Determine Metabolic Fluxes and Metabolite Pool Sizes, Fangping Mu, Amy L. Bauer, James R. Faeder, and William S. Hlavacek

Index

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