Artificial Neural Networks Analysis Used to Evaluate the Molecular Interactions between Selected Drugs and Human Cyclooxygenase2 Receptor.

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.

SUBMITTER: Tayarani A 

PROVIDER: S-EPMC3909632 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature