CORAL: Building up the model for bioconcentration factor and defining it's applicability domain

A. A. Toropov, A. P. Toropova, A. Lombardo, A. Roncaglioni, E. Benfenati, G. Gini

Research output: Contribution to journalArticle

Abstract

CORAL (CORrelation And Logic) software can be used to build up the quantitative structure - property/activity relationships (QSPR/QSAR) with optimal descriptors calculated with the simplified molecular input line entry system (SMILES). We used CORAL to evaluate the applicability domain of the QSAR models, taking a model of bioconcentration factor (log BCF) as example. This model's based on a large training set of more than 1000 chemicals. To improve the model is predictivity and reliability on new compounds, we introduced a new function, which uses the Delta(obs) = log BCF(expr) - log BCF(calc) of the predictions on the chemicals in the training set. With this approach, outliers are eliminated from the phase of training. This proved useful and increased the model's predictivity.

Original languageEnglish
Pages (from-to)1400-1403
Number of pages4
JournalEuropean Journal of Medicinal Chemistry
Volume46
Issue number4
DOIs
Publication statusPublished - Apr 2011

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Keywords

  • Bioconcentration factor
  • Co-evolution of correlations
  • Optimal descriptor
  • QSPR
  • SMILES

ASJC Scopus subject areas

  • Drug Discovery
  • Organic Chemistry
  • Pharmacology

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