Predicting Maximum Bioactivity of Dihydrofolate Reductase Inhibitors

摘要: In the present study correlation between chemical structures and inhibiting properties of 256 5-phenyl-3,4-diamino-6,6-dimethyldihydrotriazine derivatives, inhibitors dihydrofolate reductase (DHFR), is investigated. The data-set has been studied by several researches in many different laboratories1–3. hi first studies1, linear regression models were tested, later on artificial neural network successfully applied2, 3. all mentioned studies, compounds represented same way, with physicochemical parameters: Hammett’s σ, Hansch’s π hydrofobicity parameter, molar refractivity MR, additional indicator variables for presence or absence specific structural features. our general codes, regardless presumably important substituents’ sites. Molecular descriptors were: topological, geometrical, electrostatic, quantum-mechanical indices calculated CODESSA4 software package, “spectrum-like” structure representation5.