J. Gasteiger et al., REPRESENTATION OF MOLECULAR ELECTROSTATIC POTENTIALS BY TOPOLOGICAL FEATURE MAPS, Journal of the American Chemical Society, 116(11), 1994, pp. 4608-4620
The self-organizing properties of a Kohonen neural network can be used
for the generation of two-dimensional maps of molecular surfaces. Pro
perties of such surfaces such as the molecular electrostatic potential
can be visualized in a single map. Such maps allow the comparison of
sets of molecules having common three-dimensional features or exhibiti
ng common biological activity.