[Multivariate analysis as a means of access to optimal pharmacochemical specificity and to molecular archetypes].
For complex works as studies relationships structure-activity, in heterogeneous therapeutic families we have selected mathematical methods founded upon systemic approach rather analytic one, appealing to bibliographical data, taking into consideration a plurality of biological targets and envisaging structural extrapolations rather than interpolations. Compared with classical QSAR, multivariate analysis (factorial analysis and multidimentional data reduction) intend from structuration of whole complex items to definite spheres of correlations between structural parameters and biological ones to issue then on a symetric typology of this two groups of parameters. These approaches have not only a descriptive character but lead to operational conclusions through an interactive dialogue with data bank; for example: --to explore acting potentiality of others molecular families or/and particular sub-structures --to find chemical sequences of molecules synthesized for other aims but not again experimented for this property. The case of antiparasitic agents is here developed.
Doré
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JC
UA 401 du CNRS, Museum National d'Histoire Naturelle, Paris.
Viel
C
C
Lacroix
R
R
Lacroix
J
J
D000704:Analysis of Variance; D002626:Chemistry, Pharmaceutical; D015195:Drug Design; D013329:Structure-Activity Relationship
Les analyses multivariées comme outil heuristique d'accès à une spécificité pharmacochimique optimale et à des archétypes moléculaires inédits.