ETM and ANN study for polysubstituted 2H-pyran-2-ones.
2013
The structure glutamate pyruvate transaminase (GPT), glutamate oxaloacetate transaminase (GOT), acid phosphatase
(ACP), alkaline phosphatase (ALP) and glutamate dehydrogenase (GlDH) activity relationships of 2H-pyran-2-
ones polysubstitutes being a new class of hepatoprotective agents have been investigated by means of the Electronic-
Topological Method (ETM) and two Statistical Analysis. Molecular fragments specific for active compounds were calculated
for 2H-pyran-2-ones polysubstitutes by applying the ETM. QSAR descriptors such as molecular weight, EHOMO,
ELUMO, ΔE, chemical potential, softness, electrophilicity index, dipole moment, etc were calculated. In order to examine
the relationship between independent and dependent variables, both Partial Least Squares Regression and ANNs are employed
to determine the relationship since the data set consists of highly nonlinearity and multicolinearity. It is observed
that ANN has surpassed both PLS2 and PLS1 in terms of better modeling and validation.
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