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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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2001-05, Vol.41 (3), p.815-823
Main Authors: Bureau, Ronan, Daveu, Cyril, Baglin, Isabelle, Sopkova-De Oliveira Santos, Jana, Lancelot, Jean-Charles, Rault, Sylvain
Format: Article
Language:English
Subjects:
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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Summary: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