ETM and ANN Study for Polysubstituted 2H-Pyran-2-Ones

Title:ETM and ANN Study for Polysubstituted 2H-Pyran-2-Ones

Volume: 9 Issue: 6

Author(s): Murat Saracoglu, Murat Alper Basaran, Pallavi Thul, Hakan Sayiner, Sedat Giray Kandemirli, Ved Prakash Gupta and Fatma Kandemirli

Affiliation:

Keywords: Electronic-topological method, QSAR, artificial neural networks, partial least squares regression.

Abstract: 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.

Cite this article as:

Saracoglu Murat, Basaran Alper Murat, Thul Pallavi, Sayiner Hakan, Kandemirli Giray Sedat, Gupta Prakash Ved and Kandemirli Fatma, ETM and ANN Study for Polysubstituted 2H-Pyran-2-Ones, Medicinal Chemistry 2013; 9 (6) . https://dx.doi.org/10.2174/1573406411309060011