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   qsar models to predict physico-chemical properties of some barbiturate derivatives using molecular descriptors and genetic algorithm- multiple linear regressions  
   
نویسنده esmaeili elham ,shafiei fatemeh
منبع journal of medicinal and pharmaceutical chemistry research - 2019 - دوره : 1 - شماره : 2 - صفحه:170 -179
چکیده    In this study the relationship between choosing appropriate descriptors by genetic algorithm to the polarizability (pol), molar refractivity (mr) and octanol/water partition coefficient (logp) of barbiturates is studied. the chemical structures of the molecules were optimized using ab initio 631g basis set method and polakribiere algorithm with conjugated gradient within hyperchem 8.0 environment. three structural parameters were calculated using a quantummechanical method and polakribiere geometric optimization followed ab initio 631g method. the multiple linear regressions (mlr) and backward methods (with significant at the 0.05 level) were employed to give the qsar models. after mlr analysis, we studied the validation of linearity between the molecular descriptors in the best models for use properties. the predictive powers of the models were discussed by using the method of crossvalidation. the results have shown that descriptor (mpc08, sic2, tic0), (zm1v, ic2, gnar, unip, x3) and (s1k, mi, smtiv) could be used for modeling and predicting the mr, logp and pol of the corresponding barbiturates respectively.
کلیدواژه barbiturates; structure-activity relationship; polarizability; molar refractivity; octanol/waterpartition coefficient; multiple linear regressions (mlr)
آدرس islamic azad university, arak branch, department of chemistry, iran, islamic azad university, arak branch, department of chemistry, iran
پست الکترونیکی f-shafiei@iau-arak.ac.ir
 
     
   
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