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Chemoinformatics By Jurgen Bajorath

Chemoinformatics by Jurgen Bajorath

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Chemoinformatics Summary

Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery by Jurgen Bajorath

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).

Chemoinformatics Reviews

...a 'how-to' guide to chemoinformatics and how to use it in drug discovery...excellent reference material and is a worthwhile addition to the library of most computational chemists and to medical chemists. - Journal of Medicinal Chemistry

Table of 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

Additional information

Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery by Jurgen Bajorath
Humana Press Inc.
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