Textbook

ChemoinformaticsSetting thestandard in

Special price

4 Volume Set

Editor Johann Gasteiger

■ Comprehensive

■ High quality

■ First in the field

EditorsJohann Gasteiger& Thomas Engel

■ Application-oriented

■ Clearly structured

■ Didactically brilliant

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The Textbook The Contents

■ Introduction■ Representation of Molecular Structures■ Representation of Chemical Reactions■ Search Methods■ The Data■ Databases/Datasources■ Calculation of Physicochemical Effects■ Calculation of Structure Descriptors■ Methods for Data Analysis■ Applications■ Future Directions

Readership

■ Lecturers in chemistry■ Students in chemistry■ Chemists■ Computational chemists■ Medicinal chemists■ Biochemists■ Pharmaceutical industry■ Libraries

Fields

■ Computational chemistry & molecularmodeling

■ Pharmaceutical & medicinal chemistry

The Editors

Johann Gasteiger isprofessor at the Universityof Erlangen-Nurembergand a member of theeditorial boards of differentjournals e.g. Journal ofChemical Information andComputer Sciences.

He is the recipient of the 1991 Gmelin-BeilsteinMedal of the German Chemical Society forAchievements in Computer Chemistry, and theHerman Skolnik Award of the Division ofChemical Information of the American ChemicalSociety (ACS) in 1997.

Thomas Engel joined theresearch group headed byJohann Gasteiger at theUniversity of Erlangen-Nuremberg and is a spe-cialist in chemoinformatics.Gasteiger, J. / Engel, T. (eds.)

both from the University ofErlangen-Nuremberg, Germany

ChemoinformaticsA Textbook

2003. Approx 450 pages. Softcover.Approx € 69.00/£ 45.00/US$ 79.95ISBN 3-527-30681-1

From the basics to applications - this is thefirst text to provide both students and new-comers to this exciting field with the knowledgeand tools needed. Practical tutorials leadreaders step-by-step through the entire range ofchemoinformatic tools.

This first work to be devoted entirely to thisincreasingly important field, the “Textbook”provides both an in-depth and comprehensiveoverview of this exciting new area.

Edited by Johann Gasteiger and Thomas Engel,the book provides an introduction to therepresentation of molecular structures andreactions, data types and databases/datasources, search methods, methods for dataanalysis as well as such applications asstructure elucidation, reaction simulation,synthesis planning and drug design. Clearlystructured and didactically brilliant, the“Textbook” has an application-orientedapproach and explains software tools in detail,such that students will not only learn thenecessary theoretical background, but also howto use the different software packages availablein the field.

For a more detailed presentation, users are re-ferred to the “Handbook of Chemoinformatics”,overleaf.

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The Reference Work

Gasteiger, J. (ed.)University of Erlangen-Nuremberg, Germany

Handbook ofChemoinformaticsFrom Data to Knowledge

2003. 1936 pages.Hardcover. Four Volumes.ISBN 3-527-30680-3

Prepublication priceApprox € 599.00/£ 390.00/US$ 675.00valid until September 30th 2003, thereafterapprox € 699.00/£ 455.00/US$ 750.00

Everything chemists and other scientists needto know about this developing field – fromdata to knowledge. The “Handbook ofChemoinformatics” is the first reference workto be exclusively devoted to this exciting newarea, and will set the standard as the premierinformation source for the next decade.

Edited by Johann Gasteiger, the four-volumehandbook contains 73 in-depth contributionsfrom 65 top authors from around the world,with the content organized into chaptersdealing with the representation of molecularstructures and reactions, data types and databases/data sources, search methods, methodsfor data analysis as well as applications.

The applications cover a wide range, such asproperty prediction, spectra analysis andsimulation, reaction prediction and synthesisdesign as well as drug design.

The accompanying textbook for studentspublished separately is closely referenced tothis set.

From the contents

VOLUME I■ Introduction■ History of Chemoinformatics■ Representation of Molecular Structures■ Chemical Nomenclature and

Structure Representation■ Processing Constitutional Information■ Representation of 3D Structures■ Molecular Shape Analysis■ Visualization in Molecular Science■ Representation of Chemical Reactions

VOLUME II■ Data Types■ Data Acquisition■ Standard Exchange Formats■ Databases of Chemical Structures■ Databases on Chemical Reactions■ Spectroscopic Databases■ Chemistry in the Internet■ Search Methods

VOLUME III■ Calculation of Physical and Chemical Data■ Molecular Mechanics■ Quantum Mechanics■ Descriptors for Chemical Compounds■ Methods for Data Analysis■ Expert Systems in Chemistry

VOLUME IV■ Prediction of Physical and Chemical

Properties■ Structure-Spectra Correlations■ Chemical Reactions and Synthesis Design■ Drug Design■ Chemoinformatics/Bioinformatics■ Future Directions

Readership■ Computational chemists■ Medicinal chemists■ Biochemists■ Chemists working in pharmaceutical

and agrochemical industry■ Lecturers in chemistry■ Libraries

4 Volumes

➟ ➟

From Forewordof G.W.A. Milne...Research in chemoinformatics enjoyspowerful financial support, from anindustry which sees its benefits veryclearly and from governments whichare determined to keep their countries’scientists on the cutting edge ofdevelopment. Because of this, there isan explosion of results, leading to asteady flow of research publications andit is a significant challenge to developa treatise that is much more thana snapshot of the current state of thescience. Fortunately, the basics arenot neglected here; in spite of all theprogress, current research is notyet out of sight of the basics and we aretherefore treated to a book which canstand alone for its valuable coverage ofchemoinformatics.

Your gateways to Wileypublications onlinewww.wileyeurope.comwww.wiley-vch.dewww.wiley.comwww.interscience.wiley.com

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