3D Pharmacophore, hierarchical methods, and 5-HT4 receptor binding data

Autor:	Ronan Bureau, François Dauphin, Thibault Varin, Jonathan Villain, Aurélien Lesnard, Sylvain Rault, Nicolas Saettel
Přispěvatelé:	Groupe Mémoire et Plasticité comportementale ( GMPc ), Université de Caen Normandie ( UNICAEN ), Normandie Université ( NU ) -Normandie Université ( NU ), Centre d'Etudes et de Recherche sur le Médicament de Normandie ( CERMN ), Centre d'Etudes et de Recherche sur le Médicament de Normandie (CERMN), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU), Groupe Mémoire et Plasticité comportementale (GMPc)
Rok vydání:	2008
Předmět:	Computational biology Ligands LigandScout Structure-Activity Relationship 03 medical and health sciences 0302 clinical medicine Similarity (network science) Drug Discovery Cluster Analysis Humans Cluster analysis 030304 developmental biology Pharmacology 0303 health sciences Chemistry [SCCO.NEUR]Cognitive science/Neuroscience Computational Biology General Medicine Combinatorial chemistry [ SCCO.NEUR ] Cognitive science/Neuroscience Receptors Serotonin 5-HT4 Pharmacophore Algorithms 030217 neurology & neurosurgery Ward's method Protein Binding
Zdroj:	Journal of Enzyme Inhibition and Medicinal Chemistry Journal of Enzyme Inhibition and Medicinal Chemistry, Informa Healthcare, 2008, 23 (5), pp.593-603. 〈10.1080/14756360802204748〉 Journal of Enzyme Inhibition and Medicinal Chemistry, Informa Healthcare, 2008, 23 (5), pp.593-603. ⟨10.1080/14756360802204748⟩
ISSN:	1475-6374 1475-6366
DOI:	10.1080/14756360802204748
Popis:	International audience; 5-Hydroxytryptamine subtype-4 (5-HT(4)) receptors have stimulated considerable interest amongst scientists and clinicians owing to their importance in neurophysiology and potential as therapeutic targets. A comparative analysis of hierarchical methods applied to data from one thousand 5-HT(4) receptor-ligand binding interactions was carried out. The chemical structures were described as chemical and pharmacophore fingerprints. The definitions of indices, related to the quality of the hierarchies in being able to distinguish between active and inactive compounds, revealed two interesting hierarchies with the Unity (1 active cluster) and pharmacophore fingerprints (4 active clusters). The results of this study also showed the importance of correct choice of metrics as well as the effectiveness of a new alternative of the Ward clustering algorithm named Energy (Minimum E-Distance method). In parallel, the relationship between these classifications and a previously defined 3D 5-HT(4) antagonist pharmacophore was established.
Databáze:	OpenAIRE
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