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.
journal_name
Curr Top Med Chemjournal_title
Current topics in medicinal chemistryauthors
Toropov AA,Toropova AP,Benfenati E,Gini G,Leszczynska D,Leszczynski Jdoi
10.2174/1568026611212240004subject
Has Abstractpub_date
2012-01-01 00:00:00pages
2741-4issue
24eissn
1568-0266issn
1873-4294pii
CTMC-EPUB-20130129-4journal_volume
12pub_type
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