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.
