CORAL: Classification Model for Predictions of Anti-Sarcoma Activity

Title:CORAL: Classification Model for Predictions of Anti-Sarcoma Activity

Volume: 12 Issue: 24

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

Affiliation:

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

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.

Cite this article as:

Toropov A.A., Toropova A.P., Benfenati E., Gini G., Leszczynska D. and Leszczynski J., CORAL: Classification Model for Predictions of Anti-Sarcoma Activity, Current Topics in Medicinal Chemistry 2012; 12 (24) . https://dx.doi.org/10.2174/1568026611212240004