Physical chemistry
1. A comparative QSAR study of aryl-substituted isobenzofuran-1(3H)-ones inhibitors

Zahra Rostami; Eslam Pourbasheer

Volume 7, Issue 1, pp. 1-124, Serial No. 22 , Winter 2019, , Pages 79-92

http://dx.doi.org/10.30473/icc.2019.4258

Abstract
  A comparative workflow, including linear and non-linear QSAR models, was carried out to evaluate the predictive accuracy of models and predict the inhibition activity of a series of aryl-substituted isobenzofuran-1(3H)-ones. The data set consisted of 34 compounds was classified into the training and ...  Read More

A comparative QSAR study of aryl-substituted isobenzofuran-1(3H)-ones inhibitors


Organic chemistry
2. Prediction of IC50 of 2,5-diaminobenzophenone organic derivatives using informatics-aided genetic algorithm

Rashid Heidarimoghadam; Seyede Shima Mortazavi; Abbas Farmany

Volume 6, Issue 4, pp. 325-460, Serial No. 21 , Autumn 2018, , Pages 437-449

http://dx.doi.org/10.30473/icc.2018.4932

Abstract
  In the present paper, informatics-aided quantitative structure activity relationship (QSAR) models using genetic algorithm-partial least square (GA-PLS), genetic algorithm-Kernel partial least square (KPLS), and Levenberg-Marquardt artificial neural network (LM ANN) approach were constructed to access ...  Read More

Prediction of IC50 of 2,5-diaminobenzophenone organic derivatives using informatics-aided genetic algorithm


Analytical chemistry
3. Quantitative structure-activity relationship (QSAR) study of CCR2b receptor inhibitors using SW-MLR and GA-MLR approaches

Mehdi Nekoei

Volume 5, Issue 1, pp. 1-120, Serial No. 14 , Winter 2017, , Pages 79-98

Abstract
  In this paper, the quantitative structure activity-relationship (QSAR) of the CCR2b receptor inhibitors was scrutinized. Firstly, the molecular descriptors were calculated using the Dragon package. Then, the stepwise multiple linear regressions (SW-MLR) and the genetic algorithm multiple linear regressions ...  Read More

Quantitative structure-activity relationship (QSAR) study of CCR2b receptor inhibitors using SW-MLR and GA-MLR approaches


Biochemistry
4. QSAR studies and application of genetic algorithm - multiple linear regressions in prediction of novel p2x7 receptor antagonists’ activity

Alireza Banaei; Eslam Pourbasheer; Fatemeh Haggi

Volume 4, Issue 3, pp. 236-358, Serial No. 12 , Summer 2016, , Pages 318-336

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 ...  Read More

QSAR studies and application of genetic algorithm - multiple linear regressions in prediction of novel p2x7 receptor antagonists’ activity


Physical chemistry
5. DFT calculations on quetiapine hemifumarate as a pharmaceutical compound for the treatment of schizophrenia

Esmaeil Vessally; Ali Jafari; Elaheh Ahmadi

Volume 4, Issue 1, pp. 1-132, Serial No. 10 , Winter 2016, , Pages 123-132

Abstract
  In this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. These calculations were carried out using the B3LYP/6-31G(d) level of theory. The DFT calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine ...  Read More

DFT calculations on quetiapine hemifumarate as a pharmaceutical compound for the treatment of schizophrenia