Chemoinformatics: Theory, Practice, & Products

by Barry A. Bunin, Brian Siesel, Guillermo Morales, Jürgen Bajorath

Overview

Chemoinformatics: Theory, Practice & Products is an essential handbook for determining the right Chemoinformatics method or technology to use. There has been an explosion of new Chemoinformatics tools and techniques. Each technique has its own utility, scope, and limitations, as well as meeting resistance to use by experimentalists. The purpose of Chemoinformatics: Theory, Practice & Products is to provide computational scientists, medicinal chemists and biologists with unique practical information and the underlying theories relating to modern Chemoinformatics and related drug discovery informatics technologies.

The book also provides a summary of currently available, state-of-the-art, commercial Chemoinformatics products, with a specific focus on databases, toolkits, and modelling technologies designed for drug discovery. It will be broadly useful as a reference text for experimentalists wishing to rapidly navigate the expanding field, as well asthe more expert computational scientists wishing to stay up to date.

Product Details

ISBN-13:	9781402050008
Publisher:	Springer Netherlands
Publication date:	12/22/2006
Edition description:	2007
Pages:	295
Product dimensions:	6.10(w) x 9.25(h) x 0.03(d)

Table of Contents

Theory section: Chemoinformatics theory. Chemoinformatics – what is it? Chemo- versus bio-informatics. Scientific origins. Fundamental concepts. Molecular descriptors and chemical spaces. Chemical spaces and molecular similarity.- Molecular similarity, dissimilarity, and diversity. Modification and simplification of chemical spaces. Compound classification and selection. Cluster analysis. Partitioning. Support vector machines. Similarity searching. Structural queries and graphs. Pharmacophores. Fingerprints. Machine learning methods. Genetic algorithms. Neural networks. Library design. Diverse libraries. Diversity estimation. Multi-objective design. Focused libraries. Quantitative structure-activity relationship analysis. Model building. Model evaluation. 3D-QSAR.- 4D-QSAR. Probabilistic methods. Virtual screening and compound filtering. Biologically active compounds. Virtual and high-throughput screening. Filter functions. From theory to practice. Database design. Compound selection for medicinal chemistry. Computational hit identification.- Practice and products sections: Accelrys. ACD Labs. Barnard Chemical Information Ltd. BioByte. CambridgeSoft. CAS/Scifinder. ChemAxon. Chemical Computing Group Inc. ChemInnovation Software, Inc. ChemNavigator. Chimera-Dock from UCSF. Collaborative Drug Discovery. Daylight. Eidogen-Sertanty (previously Libraria). Fujitsu Biosciences Group (previously Cache). Genego. GVK-Bio. Hypercube. IDBS. Infochem. Jubilant. Leadscope. MDL. Milano Chemometrics and QSAR Research Group. Molecular Discovery. Molecular Networks. Open Eye Scientific Software. Planaria-Software. PubChem. PyMol. RasMol and Protein Explore. Schrödinger, LLC. Scinova Technologies. Scitegic. Simulation Plus, Inc. Spotfire.-Summit PK. Symyx. TimTec. Tripos.

Editorial Reviews

From the reviews:

"This book covers ‘the theory, commercially available packages and applications of Chemoinformatics’ … . It was designed to be a practical handbook for computational scientists, medicinal chemists, and biologists to help them find the right technology for their purpose." (Journal of the American Chemical Society, Vol. 129 (32), 2007)

From the Publisher