Projets par an
Résumé
Four compounds within a set of ligands for the benzodiazepine receptors are characterized by their electron density maps at different resolution levels and reconstructed from calculated structure factors. The resulting complex three-dimensional density maps are first simplified into connected graphs using topological analysis. Then, an original genetic algorithm method, GAGS (Genetic Algorithm for Graph Similarity search), is developed and implemented in order to compare the connected graphs. Finally, the analysis of the best solutions of the algorithm are expressed in terms of functional group superimpositions. The GAGS analysis is applied to different resolution levels of the electron density maps and the resulting models are compared in order to assess the influence of the resolution on the resulting pharmacophore models.
langue originale | Anglais |
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Pages (de - à) | 195-232 |
Nombre de pages | 38 |
journal | SAR and QSAR in environmental research |
Volume | 8 |
Numéro de publication | 3-4 |
Etat de la publication | Publié - 1 janv. 1998 |
Empreinte digitale
Examiner les sujets de recherche de « Comparison of benzodiazepine-like compounds using topological analysis and genetic algorithms. ». Ensemble, ils forment une empreinte digitale unique.-
Analyse multirésolution de cartes de densité électronique
Leherte, L., Vercauteren, D. & Meurice, N.
1/09/95 → …
Projet: Recherche
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Etude de la similarité entre ligands d'intérêt pharmacologique par le développement de méthodes d'algorithmes génétiques
Leherte, L., Vercauteren, D. & Meurice, N.
1/09/95 → 31/12/04
Projet: Projet de thèse