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Chemoinformatics

Concepts, Methods, and Tools for Drug Discovery

Series: Methods in Molecular Biology

by Jurgen Bajorath

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Main description:

In the literature, several terms are used synonymously to name the topic of this book: chem-, chemi-, or chemo-informatics. A widely recognized de- nition of this discipline is the one by Frank Brown from 1998 (1) who defined chemoinformatics as the combination of "all the information resources that a scientist needs to optimize the properties of a ligand to become a drug. " In Brown's definition, two aspects play a fundamentally important role: de- sion support by computational means and drug discovery, which distinguishes it from the term "chemical informatics" that was introduced at least ten years earlier and described as the application of information technology to ch- istry (not with a specific focus on drug discovery). In addition, there is of course "chemometrics," which is generally understood as the application of statistical methods to chemical data and the derivation of relevant statistical models and descriptors (2). The pharmaceutical focus of many developments and efforts in this area-and the current popularity of gene-to-drug or si- lar paradigms-is further reflected by the recent introduction of such terms as "discovery informatics" (3), which takes into account that gaining kno- edge from chemical data alone is not sufficient to be ultimately successful in drug discovery. Such insights are well in accord with other views that the boundaries between bio- and chemoinformatics are fluid and that these d- ciplines should be closely combined or merged to significantly impact b- technology or pharmaceutical research (4).

Contents:

Molecular Similarity Measures
Gerald M. Maggiora and Veerabahu Shanmugasundaram

Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data
Peter Willett

A Web-Based Chemoinformatics System for Drug Discovery
Scott D. Bembenek, Brett A. Tounge, Steven J. Coats, and Charles H. Reynolds

Application of Chemoinformatics to High Throughput Screening: Practical Considerations
Christian N. Parker and Suzanne K. Schreyer

Strategies for the Identification and Generation of Informative Compound Sets
Michael S. Lajiness and Veerabahu Shanmugasundaram

Methods for Applying the Quantitative Structure-Activity Relationship Paradigm
Emilio Xavier Esposito, Anton J. Hopfinger, and Jeffry D. Madura

3D-LogP: An Alignment-Free 3D Description of Local Lipophilicity for QSAR Studies
Jerome Gomar, Elie Giraud, David Turner, Roger Lahana, and Pierre Alain Carrupt

Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area
Paul Labute

Cell-Based Partitioning
Ling Xue, Florence L. Stahura, and Jurgen Bajorath

Partitioning in Binary-Transformed Chemical Descriptor Spaces
Jeffrey W. Godden and Jurgen Bajorath

Comparison of Methods Based on Diversity and Similarity for Molecule Selection and the Analysis of Drug Discovery Data
Raymond L. H. Lam and William J. Welch

Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods
S. Stanley Young and Douglas M. Hawkins

Designing Combinatorial Libraries Optimized on Multiple Objectives
Valerie J. Gillet

Approaches to Target Class Combinatorial Library Design
Dora Schnur, Brett R. Beno, Andrew Good, and Andrew Tebben

Simulated Annealing: An Effective Stochastic Optimization Approach to Computational Library Design
WeifanZheng

Genetic Algorithms for Classification of Olfactory Stimulants
Barry K. Lavine, Charles E. Davidson, Curt Breneman, and William Kaat

How to Describe Chirality and Conformational Flexibility
Gordon M. Crippen

Novel Scoring Methods in Virtual Ligand Screening
Daniel Pick

Prediction of Drug-like Molecular Properties: Modeling Cytochrome P450 Interactions
Mehran Jalaie, Rieko Arimoto, Eric Gifford, Sabine Schefzick, and Chris L. Waller

Index

PRODUCT DETAILS

ISBN-13: 9781617374593
Publisher: Springer (Humana Press Inc.)
Publication date: November, 2010
Pages: 544
Weight: 907g
Availability: Available
Subcategories: Pharmacology

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