Chemoinformatics

Theory, Practice, & Products

By: Barry A. Bunin, Jurgen Bajorath, Guillermo Morales, Brian Siesel

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Hardcover | 28 November 2006

At a Glance

Hardcover
308 Pages

Dimensions(cm)
23.5 x 15.5 x 1.91

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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.

Industry 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)

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Foreword	p. ix
Chemoinformatics Theory	p. 1
Chemoinformatics - What is it?	p. 1
Chemo-versus Bio-informatics	p. 2
Scientific Origins	p. 4
Fundamental Concepts	p. 4
Molecular descriptors and chemical spaces	p. 4
Chemical spaces and molecular similarity	p. 7
Molecular similarity, dissimilarity, and diversity	p. 8
Modification and simplification of chemical spaces	p. 9
Compound Classification and Selection	p. 11
Cluster analysis	p. 12
Partitioning	p. 13
Support vector machines	p. 16
Similarity Searching	p. 17
Structural queries and graphs	p. 17
Pharmacophores	p. 18
Fingerprints	p. 21
Machine Learning Methods	p. 23
Genetic algorithms	p. 23
Neural networks	p. 24
Library Design	p. 26
Diverse libraries	p. 27
Diversity estimation	p. 28
Multi-objective design	p. 29
Focused libraries	p. 29
Quantitative Structure-Activity Relationship Analysis	p. 31
Model building	p. 31
Model evaluation	p. 32
3D-QSAR	p. 33
4D-QSAR	p. 34
Probabilistic methods	p. 35
Virtual Screening and Compound Filtering	p. 35
Biologically active compounds	p. 35
Virtual and high-throughput screening	p. 36
Filter functions	p. 38
From Theory to Practice	p. 40
Database design	p. 40
Compound selection for medicinal chemistry	p. 42
Computational hit identification	p. 45
References	p. 47
Practice and Products	p. 51
Accelrys	p. 51
ACD Labs	p. 59
Barnard Chemical Information Ltd	p. 67
BioByte	p. 69
Cambridge Soft	p. 73
CAS/Scifinder	p. 80
ChemAxon	p. 87
Chemical Computing Group	p. 98
ChemInnovation Software	p. 103
ChemNavigator	p. 109
Chimera-Dock-Zinc from UCSF	p. 112
Collaborative Drug Discovery (CDD, Inc.)	p. 115
Daylight	p. 123
Eidogen-Sertanty (previously Libraria)	p. 127
Fujitsu Biosciences Group (previously Cache)	p. 137
Genego	p. 140
GVK-Bio	p. 144
Hypercube	p. 148
IDBS	p. 152
Infochem	p. 156
Jubilant Biosys	p. 164
Leadscope	p. 169
MDL	p. 171
Milano Chemometrics and QSAR Research Group	p. 180
Molecular Discovery	p. 184
Molecular Networks	p. 187
Open Eye Scientific Software	p. 194
Planaria-Software	p. 202
PubChem	p. 203
PyMol	p. 208
RasMol and Protein Explorer	p. 211
Schrodinger, LLC	p. 215
Scinova Technologies	p. 223
Scitegic	p. 226
Simulation Plus, Inc.	p. 229
Spotfire	p. 236
Summit PK	p. 239
Symyx	p. 243
TimTec	p. 254
Tripos	p. 259
Subject Appendices
Drug Discovery Informatics Registration Systems and Underlying Toolkits (Appendices 1 and 2)
Drug, Molecular Registration Systems, and Chemistry Data Cartridges	p. 271
Chemoinformatics Toolkits to Develop Applications	p. 272
Content Databases (Appendices 3-7)
Compound Availability Databases	p. 273
SAR Database	p. 273
Chemical Reaction Databases	p. 274
Patent Databases	p. 275
Other Compound and Drug Databases	p. 275
Drug, Molecule, and Protein Visualization (Appendices 8-10)
Chemical Drawing, Structure Viewing and Modeling Packages	p. 276
Data Analysis and Mining Tools	p. 276
Small Molecule - Protein Visualization Tools	p. 277
Modeling and Algorithms (Appendices 11-17)
Molecular Descriptors	p. 278
Clogp, Tpsa, and Lipinski Property Calculation Systems	p. 279
Qsar/Pharmacophore Programs	p. 279
Docking and Crystallographic Software	p. 280
Quantum Mechanics Calculations	p. 280
PK/ADME/Tox Databases and Predictors	p. 280
Multi-parameter Drug Development/Identification Software	p. 281
Index	p. 283
Table of Contents provided by Ingram. All Rights Reserved.

Chemoinformatics

Theory, Practice, & Products

At a Glance

Hardcover

Industry Reviews

Shipping

How to return your order

Defective items

You Can Find This Book In

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