Overview
- Editors:
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Jürgen Bajorath
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Albany Molecular Research Inc., Bothell Research Center, Bothell
University of Washington, Seattle
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Table of contents (19 protocols)
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Front Matter
Pages i-xiii
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- Gerald M. Maggiora, Veerabahu Shanmugasundaram
Pages 1-50
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- Scott D. Bembenek, Brett A. Tounge, Steven J. Coats, Charles H. Reynolds
Pages 65-84
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- Christian N. Parker, Suzanne K. Schreyer
Pages 85-110
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- Michael S. Lajiness, Veerabahu Shanmugasundaram
Pages 111-129
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- Emilio Xavier Esposito, Anton J. Hopfinger, Jeffry D. Madura
Pages 131-213
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- Jérôme Gomar, Elie Giraud, David Turner, Roger Lahana, Pierre Alain Carrupt
Pages 215-260
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- Ling Xue, Florence L. Stahura, Jürgen Bajorath
Pages 279-289
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- Jeffrey W. Godden, Jürgen Bajorath
Pages 291-300
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- Raymond L.H. Lam, William J. Welch
Pages 301-315
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- S. Stanley Young, Douglas M. Hawkins
Pages 317-334
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- Dora Schnur, Brett R. Beno, Andrew Good, Andrew Tebben
Pages 355-377
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- Barry K. Lavine, Charles E. Davidson, Curt Breneman, William Kaat
Pages 399-425
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- Mehran Jalaie, Rieko Arimoto, Eric Gifford, Sabine Schefzick, Chris L. Waller
Pages 449-520
About this book
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).
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
Editors and Affiliations
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Albany Molecular Research Inc., Bothell Research Center, Bothell
Jürgen Bajorath
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University of Washington, Seattle
Jürgen Bajorath
