[A computer study of the relationship between the value and type of their embryotoxicity and the structure of synthetic analogs of biogenic amines]. / Komp'iuternoe issledovanie sviazi mezhdu velichinoi i vidom émbriotoksichnosti i strukturoi sinteticheskikh analogov biogennykh aminov.

We calculated 219 topological, electronic, and steric indices for each of 59 studied embryotoxic benzylalkylamines and indolamines. Statistically significant equations correlating embryotoxicity and five calculated parameters were obtained using the method of step multiple regression. The prognostic power of the equation was 88-90%. Discriminant functions obtained by step discriminant analysis allowed prediction of the superactivity of benzylalkylamines and indolamines with 83-87% probability.

[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]. / Komp'iuternoe prognozirovanie fenomena sverkhaktivnosti neirofarmakologicheskikh émbriotoksichnykh preparatov s pomoshch'iu topologicheskikh parametrov molekul i metodov teorii raspoznavaniia obrazov.

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%.