CORAL: Classification Model for Predictions of Anti-Sarcoma Activity

Author(s): A.A. Toropov, A.P. Toropova, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski.

Journal Name: Current Topics in Medicinal Chemistry

Volume 12 , Issue 24 , 2012

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Abstract:

A modified version of the CORAL software (http://www.insilico.eu/coral) allows building up the classification model for the case of the Yes/No data on the anti-sarcoma activity of organic compounds. Three random splits into the sub-training, calibration, and test sets of the data for 3017 compounds were examined. The performance of the proposed approach is satisfactory. The average values of the statistical characteristics for external test set on three random splits are as follows: n=1173-1234, sensitivity = 0.8903±0.0390, specificity = 0.9869±0.0013, and accuracy = 0.9759±0.0043. Mechanistic interpretation of the suggested model is discussed.

Keywords: QSAR, Monte Carlo method, CORAL software, classification model, anti-sarcoma activity

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Article Details

VOLUME: 12
ISSUE: 24
Year: 2012
Page: [2741 - 2744]
Pages: 4
DOI: 10.2174/1568026611212240004
Price: $58

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