title: Optimisation of correlation weights of SMILES invariants for modelling oral quail toxicity.
abstract: The SMILES (simplified molecular input line entry system) nomenclature was used to elucidate the molecular structure in constructing the quantitative structure-property/activity relationships (QSPR/QSAR) for predicting quail toxicity after oral exposure. The presence of chemical elements in different electronic states (e.g., C, c, O, o, Cl, Br, etc.) and of different covalent bonds (i.e., -,=, and #) was used as local invariants. Combinations of different presence/absence codes for local features of the SMILES were used as global invariants. The statistical characteristics of this model are n=97, r(2)=0.755, s=0.445, F=293 (training set); n=18, r(2)=0.731, s=0.587, F=43 (test set).
authors.affiliation: Laboratory of Environmental Chemistry and Toxicology, Istituto di Ricerche Farmacologiche Mario Negri, Via Eritrea 62, Milan, Italy. aatoropov@yahoo.com
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.forename: Emilio
authors.initials: E
authors.lastname: Benfenati
mesh_terms: D000284:Administration, Oral; D000818:Animals; D008962:Models, Theoretical; D011784:Quail; D013329:Structure-Activity Relationship; D018675:Toxicity Tests