Simplified molecular input line entry system-based optimal descriptors: quantitative structure-activity relationship modeling mutagenicity of nitrated polycyclic aromatic hydrocarbons.
We developed a new QSAR model, based on the optimal descriptors, calculated with simplified molecular input line entry system. These descriptors are correlated with mutagenic potential for a training set and correlated with this end-point for a test set. Statistical characteristics of the model are n = 28, r 2 = 0.902, q 2 = 0.892, s = 0.554, F = 240 (training set) and n = 20, r 2 = 0.853, q 2 = 0.823, s = 0.702, F = 105 (test set).
Toropov
Andrey A
AA
Institute of Geology and Geophysics, Khodzhibaev St. 49, 100041 Tashkent, Uzbekistan. aatoropov@yahoo.com
Toropova
Alla P
AP
Benfenati
Emilio
E
D000465:Algorithms; D020407:Internet; D008958:Models, Molecular; D009010:Monte Carlo Method; D009153:Mutagens / Q000737:chemistry* / Q000633:toxicity; D009566:Nitrates / Q000737:chemistry; D009574:Nitro Compounds / Q000737:chemistry* / Q000633:toxicity*; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry* / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D012984:Software
D009153:Mutagens; D009566:Nitrates; D009574:Nitro Compounds; D011084:Polycyclic Aromatic Hydrocarbons