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Drug Design - Analysis of Molecular Surfaces | |
Overview 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). Publications J. Zupan, J. Gasteiger, J. Gasteiger, X. Li, A.
Uschold, Contact Dr.
Lothar Terfloth |
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