CORAL software: Prediction of carcinogenicity of drugs by means of the Monte Carlo method

Alla P. Toropova, Andrey A. Toropov

Research output: Contribution to journalArticlepeer-review


Methodology of building up and validation of models for carcinogenic potentials of drugs by means of the CORAL software is described. The QSAR analysis by the CORAL software includes three phases: (i) definition of preferable parameters for the optimization procedure that gives maximal correlation coefficient between endpoint and an optimal descriptor that is calculated with so-called correlation weights of various molecular features; (ii) detection of molecular features with stable positive correlation weights or vice versa stable negative correlation weights (molecular features which are characterized by solely positive or solely negative correlation weights obtained for several starts of the Monte Carlo optimization are a basis for mechanistic interpretations of the model); and (iii) building up the model that is satisfactory from point of view of reliable probabilistic criteria and OECD principles. The methodology is demonstrated for the case of carcinogenicity of a large set (n = 1464) of organic compounds which are potential or actual pharmaceutical agents.

Original languageEnglish
Pages (from-to)21-25
Number of pages5
JournalEuropean Journal of Pharmaceutical Sciences
Issue number1
Publication statusPublished - 2014


  • Carcinogenicity of drug
  • CORAL software
  • Monte Carlo method
  • QSAR

ASJC Scopus subject areas

  • Pharmaceutical Science


Dive into the research topics of 'CORAL software: Prediction of carcinogenicity of drugs by means of the Monte Carlo method'. Together they form a unique fingerprint.

Cite this