CORAL: Classification model for predictions of anti-sarcoma activity

A. A. Toropov, A. P. Toropova, E. Benfenati, G. Gini, D. Leszczynska, J. Leszczynski

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article numberA004
Pages (from-to)2741-2744
Number of pages4
JournalCurrent Topics in Medicinal Chemistry
Volume12
Issue number24
Publication statusPublished - 2012

Keywords

  • Anti-sarcoma activity
  • Classification model
  • CORAL software
  • Monte Carlo method
  • QSAR

ASJC Scopus subject areas

  • Drug Discovery

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