Analysis of the co-evolutions of correlations as a tool for QSAR-modeling of carcinogenicity: an unexpected good prediction based on a model that seems untrustworthy

• Authors: Alla Toropova , Andrey Toropov , Rodolfo Diaza , Emilio Benfenati , Guesippina Gini
• Languages of publication: EN

Abstracts

EN

To validate QSAR models an external test set is increasingly used. However the definition of the compounds for the test set is still debated. We studied, co-evolutions of correlations between optimal descriptors and carcinogenicity (pTD50) for the subtraining, calibration, and test set. Weak correlations for the sub-training set are sometimes accompanied by quite good correlations for the external test set. This can be explained in terms of the probability theory and can help define a suitable test set. The simplified molecular input line entry system (SMILES) was used to represent the molecular structure. Correlation weights for calculating the optimal descriptors are related to fragments of the SMILES. The statistical quality of the model is: n=170, r2=0.6638, q2=0.6554, s=0.828, F=331 (sub-training set); n=170, r2=0.6609, r2pred=0.6520, s=0.825, F=331 (calibration set); and n=61, r2=0.7796, r2pred=0.7658, Rm2=0.7448, s=0.563, F=221 (test set). The calculations were done with CORAL software (http://www.insilico.eu/coral/). [...]

Keywords

EN

QSAR; Carcinogenicity; Optimal descriptor; Balance of correlations; Co-evolutions of correlations

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2011
• Volume: 9
• Issue: 1
• Pages: 165-174

Dates

published

1 - 2 - 2011

online

16 - 12 - 2010

Contributors

author

Alla Toropova

• Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy

author

Andrey Toropov

• Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy

author

Rodolfo Diaza

• Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy

author

Emilio Benfenati

• Institute of Pharmacologic Researches by Mario Negri, 20156, Milan, Italy

author

Guesippina Gini

• Departmen of Electronics and Information, Polytechnic Institute of Milan, 20133, Milan, Italy

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Identifiers

DOI

10.2478/s11532-010-0135-7