Association of Two 3D QSAR Analyses. Application to the Study of Partial Agonist Serotonin-3 Ligands

CATALYST and COMFA, two software packages for 3D QSAR studies, were associated to correlate the three-dimensional structures of 75 serotonin 5-HT3 ligands to their biological affinities. The conformational analysis and the influence of chemical function-based alignments (the basis of this associatio...

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Veröffentlicht in:	Journal of Chemical Information and Computer Sciences 2001-05, Vol.41 (3), p.815-823
Hauptverfasser:	Bureau, Ronan, Daveu, Cyril, Baglin, Isabelle, Sopkova-De Oliveira Santos, Jana, Lancelot, Jean-Charles, Rault, Sylvain
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer Simulation Crystallography, X-Ray Models, Molecular Molecular Conformation Quantitative Structure-Activity Relationship Receptors, Serotonin - drug effects Receptors, Serotonin, 5-HT3 Serotonin Receptor Agonists - chemistry Serotonin Receptor Agonists - pharmacology
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Beschreibung
Zusammenfassung:	CATALYST and COMFA, two software packages for 3D QSAR studies, were associated to correlate the three-dimensional structures of 75 serotonin 5-HT3 ligands to their biological affinities. The conformational analysis and the influence of chemical function-based alignments (the basis of this association) on final results are discussed in this publication. These two analyses allow for precisely quantitating the weights of significant chemical groups or functions on the biological affinities.
ISSN:	0095-2338 1549-960X
DOI:	10.1021/ci000058x