Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767

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Data Estimation and Distribution Map Using CQSAR: Compensation Quantitative Structure-Activity Relationships
Junko KAMBEUmpei NAGASHIMATomoo AOYAMA
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JOURNAL FREE ACCESS Advance online publication

Article ID: H2005

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Abstract
In this note, we present a method to draw a distribution map of materials observed at a few, sparse and localized data points, a situation frequently appeared in the problem of chemistry and environmental science. In this situation, it is usually difficult to draw a distribution map because data on triangular or square lattice are required. We generate additional points where the amount of materials is estimated by CQSAR: Compensation Quantitative Structure-Activity Relationships based on perceptron type neural network. Then the data were used for drawing a distribution map. The distribution map using the additional points generated by CQSAR is useful for understanding an overview of material distributions.
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© 2008 Society of Computer Chemistry, Japan
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