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Association of two 3D QSAR analyses. application to the study of partial agonist serotonin-3 ligands
1Centre d'Etudes et de Recherche sur le Médicament de Normandie, Université de Caen, 1, rue Vaubénard, 14032 Caen, France.
Journal of Chemical Information and Computer Sciences
|June 21, 2001
Abstract:
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.