QSAR studies and application of genetic algorithm - multiple linear regressions in prediction of novel p2x7 receptor antagonists’ activity
Journal Title: Iranian Chemical Communication - Year 2016, Vol 4, Issue 3
Abstract
Quantitative structure-activity relationship (QSAR) models were employed for prediction the activity of P2X7 receptor antagonists. A data set consisted of 50 purine derivatives was utilized in the model construction where 40 and 10 of these compounds were in the training and test sets respectively. A suitable group of calculated molecular descriptors was selected by employing stepwise multiple linear regressions (SW-MLR) and genetic algorithm-multiple linear regressions (GA-MLR) as variable selection tools. The proposed MLR models were fully confirmed applying internal and external validation techniques. The obtained results of this QSAR study showed the superiority of the GA-MLR model over the SW-MLR model. As a result, the obtained GA–MLR model could be applied as a valuable model for designing similar groups of P2X7 receptor antagonists.
Authors and Affiliations
Alireza Banaei, Eslam Pourbasheer, Fatemeh Haggi
Keywords
Related Articles
- EP ID EP259498
- DOI -
- Views 135
- Downloads 0
Solid state synthesis of NiO nanoparticles from [(1,2-bis(2-formyl-3-methoxyphenyl)propane)nickel(II)] chloride
In this paper, nickel oxide (NiO) nanoparticles have been prepared by solid state thermal decomposition of an acyclic nickel(II) complex (1,2-bis(2-formyl-3-methoxyphenyl)propane)nickel(II) chloride, [NiL]Cl2, in an elec...
Ultrasound assisted dichlorocarbene addition to 1,3-bis(allyloxy)-5-methylbenzene under biphasic condition: A kinetic study
A new multi-site phase-transfer catalyst (MPTC), viz., N,N’-dioctyl-4,4’-bipyridium dibromide containing bi-site was prepared and proved by FT-IR, 1H NMR, 13C NMR, mass and elemental analysis. The enhancement of C-N+ pea...
Application of dimeric and monomeric ortho-palladated complexes as an efficient catalysts for Heck cross-coupling reaction
The catalytic acvtivity of dimeric and monomeric ortho-palladated complexes [Pd{C6H2(CH2NH2-(OMe)2,3,4}(µ-Cl)]2)2) and [Pd{C6H2(CH2NH2-(OMe)2,3,4}Cl(PPh3)](3), was investigated in Heck cross-coupling reaction. These comp...
A new facile route to synthesize thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine derivatives
A new facile route for synthesis of 3- (aryl) -8, 9- di (alkyl) thieno [3,2-e] [1,2,4] triazolo pyrimidines derivative from the same starting material, 2- amino - 4,5 -di (alkyl) thiophene-3- carboxamide, has been develo...
Synthesis of neopentyl glycol and ethylene glycol esters by fatty acids in the presence of acidic ion exchange resin catalyst
A most effective and less energy demanding method of producing fatty esters, diol esters, by esterifying fatty acids, with neopentyl and ethylenglycol alcohols in the presence of an acidic ion exchange resin catalyst(pol...