Application of Self-Organizing Maps in Compounds Pattern Recognition and Combinatorial Library Design

Author(s): Aixia Yan

Journal Name: Combinatorial Chemistry & High Throughput Screening
Accelerated Technologies for Biotechnology, Bioassays, Medicinal Chemistry and Natural Products Research

Volume 9 , Issue 6 , 2006

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Abstract:

In the computer-aided drug design, in order to find some new leads from a large library of compounds, the pattern recognition study of the diversity and similarity assessment of the chemical compounds is required; meanwhile in the combinatorial library design, more attention is given to design target focusing library along with diversity and drug-likeness criteria. This review presents the current state-of-art applications of Kohonen self-organizing maps (SOM) for studying the compounds pattern recognition, comparing the property of molecular surfaces, distinguishing drug-like and nondrug- like molecules, splitting a dataset into the proper training and test sets before constructing a QSAR (Quantitative Structural-Activity Relationship) model, and also for the combinatorial libraries comparison and the combinatorial library design. The Kohonen self-organizing map will continue to play an important role in drug discovery and library design.

Keywords: Neural networks, Kohonen self-organizing map (SOM), compounds pattern recognition, combinatorial libraries comparison, combinatorial library design, drug-like, nondrug-like

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Article Details

VOLUME: 9
ISSUE: 6
Year: 2006
Page: [473 - 480]
Pages: 8
DOI: 10.2174/138620706777698562
Price: $65

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