QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors

QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors
Authored by:
A. A. Toropov
A. P. Toropova
E. Benfenati

Toropov, A. A., Toropova, A. P., & Benfenati, E. (2010). QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors. Molecular diversity14(1), 183-192.

This paper present a use of InChI-based molecular descriptors to predict toxicity. Its abstract follows.

“Quantitative structure–activity relationships (QSAR) for toxicity toward rats (pLD50) have been built by means of optimal descriptors. Comparison of the optimal descriptors calculated using the International Chemical Identifier (InChI) with the optimal descriptors calculated using the simplified molecular input line entry system (SMILES) has shown that the InChI-based models give more accurate prediction for the abovementioned toxicity of organometallic compounds. These models were obtained by means of the balance of correlation: one subset of the training set (subtraining set) plays role of the training; the second subset (calibration set) plays role of the preliminary check of the models. It has been shown that the balance of correlations is a more robust predictor for the toxicity than the classic scheme (training set—test set: without the calibration set). Three splits into the subtraining set, calibration set, and test set were examined.”

 

Information
Content Type Non OER
Uploaded By Jordi Cuadros
DOI https://doi.org/10.1007/s11030-009-9156-6
Content Link https://doi.org/10.1007/s11030-009-9156-6
Content Status publish
Number of Comments No Comments
Date Published
Content Tags Audience, Content type, English, Graduate, InChI Application, Language, Publication, Researcher, Search