@article{e76f472b6e1848fbbc3f7e48c758dc58,
title = "Comparison of benzodiazepine-like compounds using topological analysis and genetic algorithms.",
abstract = "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.",
author = "N. Meurice and L. Leherte and Vercauteren, {D. P.}",
note = "Funding Information: All authors wish to thank Profs. C.G. Wermuth and J.J. Bourguignon, and Mr. B. Didier (Laboratoire de Pharmacochimie MolCculaire, Strasbourg) for fruitful discussions and collaborations. All authors also wish to thank the FUNDP for the use of the Namur Scientific Computing Facility (SCF) Center. They acknowledge the financial support of the FNRS-FRFC, the “Loterie Nationale” for the convention no 9.4593.92, the FNRS within the framework of the “Action d{\textquoteright}impulsion h la recherche fondamentale” of the Belgian Ministry of Science under the convention no D.4511.93, IBM Belgium for the Academic Joint Study on “Co-operative Processing for Theoretical Physics and Chemistry”. NM thanks particularly the “Fonds pour la Formation h la Recherche dans 1{\textquoteright}Industrie et dans 1{\textquoteright}Agriculture” (F.R.I.A.) for her PhD fellowship, and LL thanks the National Council for Scientific Research (FNRS) for her “Chargt de Recherche” position.",
year = "1998",
doi = "10.1080/10629369808039141",
language = "English (US)",
volume = "8",
pages = "195--232",
journal = "SAR and QSAR in environmental research",
issn = "1062-936X",
publisher = "Taylor and Francis Ltd.",
number = "3-4",
}