Research output per year
Research output per year
Project Details
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.
| Status | Finished |
|---|---|
| Effective start/end date | 1/09/95 → 31/12/04 |
Keywords
- benzodiazepines
- genetic algorithms
- topological analysis
- electron density
- molecular similarity
- HIV-RT inhibitors
- graph comparison
Fingerprint
Explore the research topics touched on by this project. These labels are generated based on the underlying awards/grants. Together they form a unique fingerprint.
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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 journal › Article › peer-review
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Influence of Conformation on the Representation of Small Flexible Molecules at Low Resolution: Alignment of Endothiapepsin Ligands
Leherte, L., Meurice, N. & Vercauteren, D., 1 Jul 2005, In: Journal of computer-aided molecular design. 19, 7, p. 525-549 25 p.Research output: Contribution to journal › Article › peer-review
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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 proceeding › Catalog chapter contribution
Student theses
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Développement d'un algorithme génétique original pour l'alignement de graphes moléculaires issus de la densité électronique
Meurice, N. (Author)Vercauteren, D. (Supervisor) & Leherte, L. (Co-Supervisor), 2001Student thesis: Doc types › Doctor of Sciences