This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. 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.
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Editorial Reviews
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Aus den Rezensionen: "Erste Hilfe in der Chemoinformatik. ... Dieses 250-Seiten starke Einführungswerk der Pioniere des Feldes enthält 2-0- und 3-0-Darstellungen ebenso wie CADD und verschiedene Analysemöglichkeiten bei großen Datenmengen ..." (http://www.buchkatalog.de)
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5.0 out of 5 stars
Excellent introduction to chemoinformatics,
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This review is from: An Introduction to Chemoinformatics (Hardcover)
This is really a great book. It is well organized and clearly written. The authors do a particular good job of explaining how the techniques discussed work. Having read the book you'll feel you could implement the techniques discussed yourself. I would recommend this book to anyone with moderate knoweldge of chemistry who wants an understanding of the major aspects of chemoinformatics.
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Inside This Book
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Key Phrases - Statistically Improbable Phrases (SIPs):
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focussed libraries, hashed fingerprints, virtual screening, combinatorial library design, polar surface area, substructure search, monomer pool, similarity searching, reaction databases, molecular weight profile, docking programs, connectivity values, molecular graph, matching matrix, rotatable bonds, chemical information, chemical databases, molecular descriptors, structural keys, diverse subsets, winning node, scoring functions, conformational space, descriptor values, compound selection Key Phrases - Capitalized Phrases (CAPs): (learn more)
Monte Carlo, Second Edition, World Drug Index, Pearson Education, Available Chemicals Directory, Residual Sum of Squares New!
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focussed libraries, hashed fingerprints, virtual screening, combinatorial library design, polar surface area, substructure search, monomer pool, similarity searching, reaction databases, molecular weight profile, docking programs, connectivity values, molecular graph, matching matrix, rotatable bonds, chemical information, chemical databases, molecular descriptors, structural keys, diverse subsets, winning node, scoring functions, conformational space, descriptor values, compound selection Key Phrases - Capitalized Phrases (CAPs): (learn more)
Monte Carlo, Second Edition, World Drug Index, Pearson Education, Available Chemicals Directory, Residual Sum of Squares New!
Books on Related Topics | Concordance | Text Stats Browse Sample Pages:
Front Cover | Table of Contents | First Pages | Index | Back Cover | Surprise Me!
Citations (learn more)
This book cites 50
books:
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2
books
cite this book:
- Reviews in Computational Chemistry, Reviews in Computational Chemistry, Volume 18 by Kenny B. Lipkowitz on 9 pages
- Computer-Aided Molecular Design by W. Graham Richards on 4 pages
- Cluster Analysis by Brian S. Everitt on page 124, Back Matter (1), and Back Matter (2)
- Computational Chemistry (Oxford Chemistry Primers, 29) by Guy H. Grant in Back Matter (1), Back Matter (2), and Back Matter (3)
- Combinatorial Library Design and Evaluation: Principles, Software, Tools, and Applications in Drug Discovery by Arup Ghose in Back Matter (1), Back Matter (2), and Back Matter (3)
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