QSAR modelling for mutagenic potency of heteroaromatic amines by optimal SMILES-based descriptors.
We used simplified molecular input line entry system to construct optimal descriptors for modelling of the mutagenic potency of heteroaromatic amines by quantitative structure-activity relationships. Statistical characteristics of the model are n = 67, r(2) = 0.8639, r(2) (CV) = 0.8560, s = 0.737, F = 413 (training set); and n = 28, r(2) = 0.8760, r(2) (CV) = 0.8560, s = 0.644, F = 184 (test set). The r(2) (CV) is the cross-validation correlation coefficient.
Toropov
Andrey A
AA
Institute of Geology and Geophysics, 100041 Khodzhibaev St. 49, Tashkent, Uzbekistan. aatoropov@yahoo.com
Toropova
Alla P
AP
Benfenati
Emilio
E
D000465:Algorithms; D000588:Amines / Q000737:chemistry* / Q000633:toxicity*; D006571:Heterocyclic Compounds; D008958:Models, Molecular; D015233:Models, Statistical; D015394:Molecular Structure; D009010:Monte Carlo Method; D009153:Mutagens / Q000737:chemistry* / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship
D000588:Amines; D006571:Heterocyclic Compounds; D009153:Mutagens