[The computer prognosis of the phenomenon of the superactivity neuropharmacological embryotoxic preparations by using molecular topological parameters and the methods of the sample recognition theory].
Discriminant functions were obtained on the basis of experimental data on the superactivity of synthetic analogues of the natural biogenic amines (26 active and 33 superactive derivatives of benzene and indole), which allow prognostication of the superactivity of embryotoxic compounds with respect to sea urchin embryos on the basis of calculated parameters of the molecules. During reclassification of molecules of the learning sample, the percentage of correct recognition is 73.1 for active, 87.9 for superactive, and 81.4% for the entire data bank. The prognostication capacity of the obtained functions is 73-80%.
Leksina
L A
LA
Kabankin
A S
AS
Ordukhanian
A A
AA
Buznikov
G A
GA
Landau
M A
MA
D000818:Animals; D001679:Biogenic Amines / Q000633:toxicity*; D003198:Computer Simulation; D016002:Discriminant Analysis; D004625:Embryo, Nonmammalian / Q000187:drug effects*; D008954:Models, Biological; D011379:Prognosis; D012617:Sea Urchins; D013329:Structure-Activity Relationship
D001679:Biogenic Amines
Komp'iuternoe prognozirovanie fenomena sverkhaktivnosti neĭrofarmakologicheskikh émbriotoksichnykh preparatov s pomoshch'iu topologicheskikh parametrov molekul i metodov teorii raspoznavaniia obrazov.