COMP 46 |
| A complete description of molecules and their intermolecular binding properties is presented that does not include information about the 2D structure. The molecule is described in terms of its shape (as an shrink-wrap isodensity surface) and the values of four local properties (the molecular electrostatic potential and the local ionization energy, electron affinity and polarizability) at the triangulation points on this surface. All five descriptors (the shape and the four local properties) are fitted to spherical-harmonic expansions, whose degree can be varied in order to adjust the resolution of the molecular description. The anonymous sd-file (.asd) contains only the coefficients of the five spherical-harmonic fits and thus provides an extremely information-rich description of the molecule without its 2D structure. |
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Safe Exchange of Chemical Information: Can Relevant Chemical Information be Exchanged Without Disclosing Chemical Structures?
1:20 PM-5:20 PM, Sunday, 13 March 2005 Convention Center -- Room 4, Oral
Division of Computers in Chemistry |