SMILES as an alternative to the graph in QSAR modelling of bee toxicity

Simplified Molecular Input Line Entry System (SMILES) nomenclature has been used as elucidating the molecular structure in construction of the quantitative structure–activity relationships (QSAR) for predicting bee toxicity. On the basis of the symbols used in the SMILES notation numerical parameters have been obtained, which are simple and fast to calculate. The method has been used to develop a QSAR model to predict toxicity of pesticides on bees. Results on a heterogeneous set of pesticides are good. Statistical characteristics of this model are: n = 85, R2 = 0.68, s = 0.82, F = 180 (training set); n = 20, R2 = 0.72, s = 0.68, F = 46 (test set).