CORAL software: QSAR for anticancer agents

Emilio Benfenati, Andrey A. Toropov, Alla P. Toropova, Alberto Manganaro, Rodolfo Gonella Diaza

Research output: Contribution to journalArticle

Abstract

CORrelations And Logic (coral at ) is freeware aimed at establishing a quantitative structure - property/activity relationships (QSPR/QSAR). Simplified molecular input line entry system (SMILES) is used to represent the molecular structure. In fact, symbols in SMILES nomenclatures are indicators of the presence of defined molecular fragments. By means of the calculation with Monte Carlo optimization of the so called correlation weights (contributions) for the above-mentioned molecular fragments, one can define optimal SMILES-based descriptors, which are correlated with an endpoint for the training set. The predictability of these descriptors for an external validation set can be estimated. A collection of SMILES-based models of anticancer activity of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines for different splits into training and validation set which are calculated with the coral are examined and discussed. Good performance has been obtained for three splits: the r2 ranged between 0.778 and 0.829 for the sub-training set, between 0.828 and 0.933 for the calibration set, and between 0.807 and 0.931 for the validation set.

Original languageEnglish
Pages (from-to)471-476
Number of pages6
JournalChemical Biology and Drug Design
Volume77
Issue number6
DOIs
Publication statusPublished - Jun 2011

Keywords

  • Anticancer activity
  • Optimal descriptor
  • QSAR
  • SMILES

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine

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  • Cite this

    Benfenati, E., Toropov, A. A., Toropova, A. P., Manganaro, A., & Gonella Diaza, R. (2011). CORAL software: QSAR for anticancer agents. Chemical Biology and Drug Design, 77(6), 471-476. https://doi.org/10.1111/j.1747-0285.2011.01117.x