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Current Topics in Medicinal Chemistry


ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

Decision Tree Methods in Pharmaceutical Research

Author(s): Paul E. Blower and Kevin P. Cross

Volume 6, Issue 1, 2006

Page: [31 - 39] Pages: 9

DOI: 10.2174/156802606775193301

Price: $65


Decision trees are among the most popular of the new statistical learning methods being used in the pharmaceutical industry for predicting quantitative structure-activity relationships. This article reviews applications of decision trees in drug discovery research and extensions to the basic algorithm using hybrid or ensemble methods that improve prediction accuracy.

Keywords: combinatorial chemistry, RECURSIVE PARTITIONING, pharmacophores, Sequential screening, SAR, Decision Forest (DF), Molconn-X topological descriptors

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