CORAL: classification model for predictions of anti-sarcoma activity.
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.
Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy. andrey.toropov@marionegri.it
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Toropov
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Toropova
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Benfenati
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Gini
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Leszczynska
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Leszczynski
D000970:Antineoplastic Agents / Q000737:chemistry / Q000145:classification* / Q000494:pharmacology; D055808:Drug Discovery; D006801:Humans; D009010:Monte Carlo Method; D012509:Sarcoma / Q000188:drug therapy*; D012680:Sensitivity and Specificity; D054852:Small Molecule Libraries / Q000737:chemistry / Q000145:classification* / Q000494:pharmacology; D012984:Software; D013329:Structure-Activity Relationship
D000970:Antineoplastic Agents; D054852:Small Molecule Libraries