Neural Nets for the Simulation of Molecular Recognition within MS-Windows Environment

A neural method for the comparison of the molecule series, using a self-organizing map (SOM) procedure, is presented. The coordinates of individual atoms within the most active molecule mimicking the geometry of the receptor are trained with SOM algorithms to form a template which provides a basis for recognizing the similarity within the compounds series. Therefore the SOM matrices produced for individual molecules, if analyzed further by neural procedures or by the calculation of the matrix determinants, provide reasonable classifications according to the molecule's structure or actual activity observed, provided that this is limited by shape factors. All computational operations are performed within MS-WINDOWS environment, using commercial programs of HYPERCHEM and MATLAB.