Study of the similarity between ligands of pharmacological interest by the development of genetic algorithm methods

Project: PHD

Description

Three-dimensional electron density maps of ligands of pharmacological interest are simplified by topological analysis in order to generate their respective molecular graphs. Their simultaneous comparison and the conformational aspects of the ligands are tackled by original genetic algorithms in order to determine the nature and arrangement of the molecular fragments involved in the recognition of the ligands by their receptors.
StatusFinished
Effective start/end date1/09/9531/12/04

Keywords

  • benzodiazepines
  • genetic algorithms
  • topological analysis
  • electron density
  • molecular similarity
  • HIV-RT inhibitors
  • graph comparison