TY - JOUR ID - 1938 TI - Artificial Neural Networks Analysis Used to Evaluate the Molecular Interactions between Selected Drugs and Human Cyclooxygenase2 Receptor JO - Iranian Journal of Basic Medical Sciences JA - IJBMS LA - en SN - 2008-3866 AU - Tayarani, Ali AU - Baratian, Ali AU - Bagher Naghibi Sistani, Mohammad AU - Saberi, Mohammad Reza AU - Tehranizadeh, Zeinab AD - Department of Electrical Engineering, Ferdosi University of Mashad, Mashad, Iran AD - School of Pharmacy, Mashhad University of Medical Sciences, Mashad, Iran Y1 - 2013 PY - 2013 VL - 16 IS - 11 SP - 1196 EP - 1202 KW - Artificial Neural Networks Binding Energy Cyclooxygenase 2 COX2 Docking DO - 10.22038/ijbms.2013.1938 N2 -   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. UR - https://ijbms.mums.ac.ir/article_1938.html L1 - https://ijbms.mums.ac.ir/article_1938_61e6ddd78d63628c812fbb2ff821eec0.pdf ER -