ARTIFICIAL NEURAL NETWORKS ANALYSIS USED TO EVALUATE THE MOLECULAR INTERACTIONS BETWEEN SELECTED DRUGS AND HUMAN CYCLOOXYGENASE2 RECEPTOR

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TAYARANI ALI; BARATIAN ALI; NAGHIBI SISTANI MOHAMMAD BAGHER; SABERI MOHAMMAD REZA; TEHRANIZADEH ZEINAB

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Journal: Iranian Journal of Basic Medical Sciences Year:2013 | Volume:16 | Issue:11 Page(s): 1197-1202

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Title

ARTIFICIAL NEURAL NETWORKS ANALYSIS USED TO EVALUATE THE MOLECULAR INTERACTIONS BETWEEN SELECTED DRUGS AND HUMAN CYCLOOXYGENASE2 RECEPTOR

Author(s)

Keywords

ARTIFICIAL NEURAL NETWORKS

BINDING ENERGY

CYCLOOXYGENASE 2

COX2

DOCKING

Abstract

Objective (s): A fast and reliable evaluation of the BINDING ENERGY from a single conformation of a molecular complex is an important practical task. ARTIFICIAL NEURAL NETWORKS (ANNs) are strong tools for predicting nonlinear functions which are used in this paper to predict BINDING ENERGY. We proposed a structure that obtains BINDING ENERGY using physicochemical molecular descriptions of the selected drugs.Material and Methods: The set of 33 drugs with their BINDING ENERGY to cyclooxygenase enzyme (COX2) in hand, from different structure groups, were considered.27 physicochemical property descriptors were calculated by standard molecular modeling. BINDING ENERGY was calculated for each compound through DOCKING and also ANN. A multi-layer perceptron neural network was used.Results: The proposed ANN model based on selected molecular descriptors showed a high degree of correlation between BINDING ENERGY observed and calculated. The final model possessed a 27-4-1 architecture and correlation coefficients for learning, validating and testing sets equaled 0.973, 0.956 and 0.950, respectively.Conclusion: Results show that DOCKING results and ANN data have a high correlation. It was shown that ANN is a strong tool for prediction of the BINDING ENERGY and thus inhibition constants for different drugs in very short periods of time.

Cites

FEATURE SELECTION USING GENETIC ALGORITHM FOR BREAST CANCER DIAGNOSIS: EXPERIMENT ON THREE DIFFERENT DATASETS

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APA: Copy

TAYARANI, ALI, BARATIAN, ALI, NAGHIBI SISTANI, MOHAMMAD BAGHER, SABERI, MOHAMMAD REZA, & TEHRANIZADEH, ZEINAB. (2013). ARTIFICIAL NEURAL NETWORKS ANALYSIS USED TO EVALUATE THE MOLECULAR INTERACTIONS BETWEEN SELECTED DRUGS AND HUMAN CYCLOOXYGENASE2 RECEPTOR. IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES, 16(11), 1197-1202. SID. https://sid.ir/paper/630560/en

Vancouver: Copy

TAYARANI ALI, BARATIAN ALI, NAGHIBI SISTANI MOHAMMAD BAGHER, SABERI MOHAMMAD REZA, TEHRANIZADEH ZEINAB. ARTIFICIAL NEURAL NETWORKS ANALYSIS USED TO EVALUATE THE MOLECULAR INTERACTIONS BETWEEN SELECTED DRUGS AND HUMAN CYCLOOXYGENASE2 RECEPTOR. IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES[Internet]. 2013;16(11):1197-1202. Available from: https://sid.ir/paper/630560/en

IEEE: Copy

ALI TAYARANI, ALI BARATIAN, MOHAMMAD BAGHER NAGHIBI SISTANI, MOHAMMAD REZA SABERI, and ZEINAB TEHRANIZADEH, “ARTIFICIAL NEURAL NETWORKS ANALYSIS USED TO EVALUATE THE MOLECULAR INTERACTIONS BETWEEN SELECTED DRUGS AND HUMAN CYCLOOXYGENASE2 RECEPTOR,” IRANIAN JOURNAL OF BASIC MEDICAL SCIENCES, vol. 16, no. 11, pp. 1197–1202, 2013, [Online]. Available: https://sid.ir/paper/630560/en

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