title: ETM and ANN study for polysubstituted 2H-pyran-2-ones.
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.
authors.affiliation: Erciyes University, Faculty of Education, 38039 Kayseri, Turkey. muratsaracoglu@gmail.com
authors.forename: Murat
authors.initials: M
authors.lastname: Saracoglu
authors.forename: Murat Alper
authors.initials: MA
authors.lastname: Basaran
authors.forename: Pallavi
authors.initials: P
authors.lastname: Thul
authors.forename: Hakan
authors.initials: H
authors.lastname: Sayiner
authors.forename: Sedat Giray
authors.initials: SG
authors.lastname: Kandemirli
authors.forename: Ved Prakash
authors.initials: VP
authors.lastname: Gupta
authors.forename: Fatma
authors.initials: F
authors.lastname: Kandemirli
mesh_terms: D003374:Coumarins / Q000737:chemistry*; D016018:Least-Squares Analysis; D008958:Models, Molecular; D016571:Neural Networks, Computer; D011714:Pyrans / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory
chemical_list: D003374:Coumarins; D011714:Pyrans