Research Catalog
Chemometrics and chemoinformatics
- Title
- Chemometrics and chemoinformatics / Barry K. Lavine, editor.
- Publication
- Washington, DC : American Chemical Society : Distributed by Oxford University Press, [2005], ©2005.
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1 Item
| Status | Format | Access | Call Number | Item Location |
|---|---|---|---|---|
| Text | Request in advance | QD75.4.C45 C484 2005 | Off-site |
Holdings
Details
- Additional Authors
- Description
- xi, 204 pages : illustrations; 24 cm.
- Series Statement
- ACS symposium series ; 894
- Uniform Title
- ACS symposium series ; 894.
- Subject
- Note
- "Sponsored by the ACS Division of Computers in Chemistry."
- "... was held at the 224th American Chemical Society (ACS) National Meeting in Boston, Massachusetts on August 21-22, 2004 ..."--Pref.
- Bibliography (note)
- Includes bibliographical references and indexes.
- Contents
- 1. Chemometrics : past, present, and future / Barry K. Lavine and Jerome Workman, Jr. -- 2. Improving the robustness of multivariate calibrations / Steven D. Brown, HuWei Tan and Robert Feudale -- 3. Interpretation and validation of PLS models for microarray data / Fredrik Pettersson and Anders Berglund -- 4. Chemoinformatics : perspectives and challenges / Ling Xue, Florence L. Stahura and Jurgen Bajorath -- 5. Mathematics as a basis for chemistry / G. W. A. Milne -- 6. On the magnitudes of coefficient values in the calculation of chemical similarity and dissimilarity / John D. Holliday, Naomie Salim and Peter Willett -- 7. Cheminformatics and comparative quantitative structure - activity relationship / Rajni Garg -- 8. Prediction of protein retention times in anion-exchange chromatography systems using support vector regression / Curt M. Breneman, Minghu Song, Jinbo Bi, N. Sukumar, Kristin P. Bennett, Steven Cramer and N. Tugcu -- 9. Analysis of odor structure relationships using electronic van der Waals surface property descriptors and genetic algorithms / Barry K. Lavine, Charles E. Davidson, Curt Breneman and William Katt -- 10. Optimization of MDL substructure search keys for the prediction of activity and toxicity / Douglas R. Henry and Joseph L. Durant, Jr. -- 11. Clustering compound data : asymmetric clustering of chemical datasets / Norah E. MacCuish and John D. MacCuish -- 12. From decision tree to heterogenous decision forest : a novel chemometrics approach for structure-activity relationship modeling / Weida Tong, Huixiao Hong, Hong Fang, Qian Xie, Roger Perkins and John D. Walker.
- ISBN
- 0841238588 (alk. paper)
- LCCN
- 2005045503
- OCLC
- ocm58842976
- SCSB-5212482
- Owning Institutions
- Columbia University Libraries