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|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,
J. Gasteiger, X. Li, A.
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