|
Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. February 2005, Volume 4, Number 2, 151-172 |
A Lattice-Theoretical Shape Concept
Imre Bálint and András Kocsor
Internet Electron. J. Mol. Des. 2005, 4, 151-172
|
Abstract:
This report is on the lattice-theoretical characterization of the
'shape' of topological sets. The reported procedure is abstract
enough to have a wide area of applications in those fields, where
the classification relies on 'similarity' or 'neighborhood-ness'. A
possible huge field is the searching for molecules with
predetermined pharmacological properties. The targets of
comparison can be the various type electron densities of the
interacting molecular systems, when the procedure is able to give
a hierarchically ordered set of more and more detailed shape
characterizations, a distance concept and topology. Actually the
shapes of continuous n-variable functions are investigated and
the electron densities are chosen for representatives of this class,
but instead of real-life computations an easy to grasp artificial
example is given.
|