Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents-Reference-Cited by-同舟云学术

Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents

Published:2004-07-10 Issue:5 Volume:44 Page:1630-1638
ISSN:0095-2338
Container-title:Journal of Chemical Information and Computer Sciences
language:en
Short-container-title:J. Chem. Inf. Comput. Sci.

Author:

Xue Y.¹,Li Z. R.¹,Yap C. W.¹,Sun L. Z.¹,Chen X.¹,Chen Y. Z.¹

Affiliation:

1. Department of Computational Science, National University of Singapore, Blk SOC1, Level 7, 3 Science Drive 2, Singapore 117543, Singapore-MIT Alliance, E-04-10, 4 Engineering Drive 3, Singapore, 117576, and Department of Chemistry, Sichuan University, Chengdu, 610064, P. R. China

Publisher

American Chemical Society (ACS)

Subject

Computational Theory and Mathematics,Computer Science Applications,Information Systems,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci049869h

Reference78 articles.

1. Karelson, M. Introduction. InMolecular descriptors in QSAR/QSPR; Karelson, M., Ed.; Wiley-Interscience: New York; 2000; pp 1−11.

2. The Characterization of Chemical Structures Using Molecular Properties. A Survey

3. Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research

4. VolSurf: a new tool for the pharmacokinetic optimization of lead compounds

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