By optimization of so-called correlation weights of attributes of simplified molecular input-line entry system (SMILES) quantitative structure - activity relationships (QSAR) for toxicity towards Pimephales promelas are established. A new SMILES attribute has been utilized in this work. This attribute is a molecular descriptor, which reflects (i) presence of different kinds of bonds (double, triple, and stereo chemical bonds); (ii) presence of nitrogen, oxygen, sulphur, and phosphorus atoms; and (iii) presence of fluorine, chlorine, bromine, and iodine atoms. The statistical characteristics of the best model are the following: n=226, r2=0.7630, RMSE=0.654 (training set); n=114, r2=0.7024, RMSE=0.766 (calibration set); n=226, r2=0.6292, RMSE=0.870 (validation set). A new criterion to select a preferable split into the training and validation sets are suggested and discussed.

3rd Department of Medicine Department of Endocrinology and Metabolism 1st Faculty of Medicine Charles University Prague and General University Hospital Prague UNemocnice1 12808 Prague 2 Czechia

IRCCS Istituto di Ricerche Farmacologiche Mario Negri Via La Masa 19 20156 Milan Italy

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