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

Project: PHD

Project Details


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.
Effective start/end date1/09/9531/12/04


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

Research Output

  • 4 Chapter
  • 4 Article
  • 1 Catalog chapter contribution
  • 1 Poster

In Silico Molecular Similarity and Complementarity Based on the Electron Density

Becue, A., Burton, J., Dury, L., Hansenne, C., Larin, A., Latour, T., Leherte, L., Meurice, N., Petit, J. & Vercauteren, D., 2007, In : Chimie nouvelle. 94, p. 14-21 8 p.

Research output: Contribution to journalArticle

  • Application of multiresolution analyses to electron density maps: A critical point analysis approach for the comparison of molecules

    Leherte, L., Meurice, N. & Vercauteren, D., 1 Jan 2000, Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics. Mastorakis, N. (ed.). p. 158-164 7 p.

    Research output: Contribution in Book/Catalog/Report/Conference proceedingCatalog chapter contribution

  • Student Theses

    Développement d'un algorithme génétique original pour l'alignement de graphes moléculaires issus de la densité électronique

    Author: Meurice, N., 2001

    Supervisor: Vercauteren, D. (Supervisor) & Leherte, L. (Co-Supervisor)

    Student thesis: Doc typesDoctor of Sciences