Classification and association rules of topological representations of structural and physico-chemical properties of pharmacological molecules

Project: PHD

Description

Classification tools are applied to the properties of critical points (obtained by topological analysis) of electronic density map of pharmacological molecules. The results allow to establish chemical identification criteria of those critical points and are used in an original logical process of pharmacophore proposition.
StatusFinished
Effective start/end date1/08/0031/12/02

Keywords

  • electron density maps
  • topological analysis
  • multiresolution analysis
  • clustering
  • logic programming
  • pharmacophore propositions