Neural network modeling of the dependence of RAGE inhibitory activity of chemical compounds on the energy spectrum of multiple docing

Abstract

Simple and multiple docking into the RAGE receptor of its known inhibitors have been carried out. For these compounds, the energies of simple docking into the specific binding site and the energy spectra of multiple docking throughout the entire volume of the RAGE receptor were calculated. A model of the dependence of the level of RAGE inhibitory activity of chemical compounds on the energy of their simple docking into the specific binding site has been constructed. A neural network model of the dependence of the level of RAGE inhibitory activity on the energy spectrum of multiple docking of chemical compounds has been formed. It is shown that the accuracy of the neural network model based on multiple docking significantly exceeds the accuracy of the model based on simple docking. The found model is used in the directed search for new compounds with RAGE inhibitory activity, which will become the basis for the creation of innovative drugs for the treatment of complications in diabetes mellitus.