Drug Design - Analysis of Molecular Surfaces


The molecular electrostatic potential gives detailed information for studies on chemical reactivity or pharmocological activity of a compound. A Kohonen network is used to perform a nonlinear projection of the three-dimensional molecular surface into a two-dimensional feature map. In this way, the entire electrostatic potential on the molecular surface can be shown in a single picture. This allows the perception of similarity of substrates that bind to the same receptor.

In a similar manner other molecular surface properties can be represented and investigated with the program KMAP (Kohonen MAP generator).


J. Zupan, J. Gasteiger,
"Neural Networks for Chemists: An Introduction", VCH, Weinheim 1993.

J. Gasteiger, X. Li, A. Uschold,
The beauty of molecular surfaces as revealed by self-organizing neural networks,
J. Mol. Graphics, 1994, 12, 90-97.


Dr. Lothar Terfloth
Algorithms of the KMAP program have been applied in SONNIA, Molecular Networks GmbH neural networks package for projecting data from high-dimensional spaces into two-dimensional planes.
For further information please send a message to info@mol-net.de.