QUANTITATIVE STRUCTURE ACTIVITIES RELATIONSHIPS OF SOME 2-MERCAPTOIMIDAZOLES AS CCR2 INHIBITORS USING GENETIC ALGORITHM-ARTIFICIAL NEURAL NETWORKS

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SAGHAIE L.; SHAHLAEI M.; FASSIHI A.

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Journal: RESEARCH IN PHARMACEUTICAL SCIENCES (RPS) Year:2013 | Volume:8 | Issue:2 Page(s): 97-112

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Title

QUANTITATIVE STRUCTURE ACTIVITIES RELATIONSHIPS OF SOME 2-MERCAPTOIMIDAZOLES AS CCR2 INHIBITORS USING GENETIC ALGORITHM-ARTIFICIAL NEURAL NETWORKS

Author(s)

SAGHAIE L. | SHAHLAEI M. | FASSIHI A. | Issue Writer Certificate

Keywords

QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP

MULTIVARIATE LINEAR REGRESSION

ARTIFICIAL NEURAL NETWORKS

CCR2 INHIBITORS

2-MERCAPTOIMIDAZOLES

Abstract

Quantitative relationships between structures of twenty six of 2-MERCAPTOIMIDAZOLES as C-C chemokine receptor type 2 (CCR2) inhibitors were assessed. Modeling of the biological activities of compounds of interest as a function of molecular structures was established by means of genetic algorithm MULTIVARIATE LINEAR REGRESSION (GA-MLR) and genetic algorithm (GA-ANN). The results showed that, the pIC50 values calculated by GA-ANN are in good agreement with the experimental data, and the performance of the ARTIFICIAL NEURAL NETWORKS regression model is superior to the MULTIVARIATE LINEAR REGRESSION-based (MLR) model. With respect to the obtained results, it can be deduced that there is a non-linear relationship between the pIC50s and the calculated structural descriptors of the 2-MERCAPTOIMIDAZOLES. The obtained models were able to describe about 78% and 93% of the variance in the experimental activity of molecules in training set, respectively. The study provided a novel and effective approach for predicting biological activities of 2-mercaptoimidazole derivatives as CCR2 INHIBITORS and disclosed that combined genetic algorithm and GA-ANN can be used as a powerful chemometric tools for QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP (QSAR) studies.

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APA: Copy

SAGHAIE, L., SHAHLAEI, M., & FASSIHI, A.. (2013). QUANTITATIVE STRUCTURE ACTIVITIES RELATIONSHIPS OF SOME 2-MERCAPTOIMIDAZOLES AS CCR2 INHIBITORS USING GENETIC ALGORITHM-ARTIFICIAL NEURAL NETWORKS. RESEARCH IN PHARMACEUTICAL SCIENCES (RPS), 8(2), 97-112. SID. https://sid.ir/paper/318360/en

Vancouver: Copy

SAGHAIE L., SHAHLAEI M., FASSIHI A.. QUANTITATIVE STRUCTURE ACTIVITIES RELATIONSHIPS OF SOME 2-MERCAPTOIMIDAZOLES AS CCR2 INHIBITORS USING GENETIC ALGORITHM-ARTIFICIAL NEURAL NETWORKS. RESEARCH IN PHARMACEUTICAL SCIENCES (RPS)[Internet]. 2013;8(2):97-112. Available from: https://sid.ir/paper/318360/en

IEEE: Copy

L. SAGHAIE, M. SHAHLAEI, and A. FASSIHI, “QUANTITATIVE STRUCTURE ACTIVITIES RELATIONSHIPS OF SOME 2-MERCAPTOIMIDAZOLES AS CCR2 INHIBITORS USING GENETIC ALGORITHM-ARTIFICIAL NEURAL NETWORKS,” RESEARCH IN PHARMACEUTICAL SCIENCES (RPS), vol. 8, no. 2, pp. 97–112, 2013, [Online]. Available: https://sid.ir/paper/318360/en

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