[The manipulation of information of developed formulas for the study of structure-activity relationships. Application to antiparasitic agents].
Beside traditional univariate methods of pharmacochemical (pharmacomodulation...), and of molecular pharmacology ("binding"...) most global approach (multivariate) of structure-activity and structure-toxicity relationships may been in action with processing implement. Developed formula may been treated by different algorithmic methods as molecular connectivity matrix which use atoms, bindings, chemical functions, fragments, of any molecule. This technique allows to research and to automatically count structural fragments of molecule, different in their chemical aspect but having the same port of activity. So, with this profile of fragments it is possible to build a spanning tree (PRIM'S arborescent skeleton) and to place a priori on it, new structures with other properties to value their activity level in the designed field. We applied these techniques to 50 most prescribed antiparasitic active principles.
Doré
J C
JC
Laboratoire d'Informatique Chimique et Biologique, URA 401 CNRS, Muséum National d'Histoire Naturelle, Paris.
Lacroix
J
J
Lacroix
R
R
Viel
C
C
D007256:Information Systems; D010272:Parasitic Diseases / Q000188:drug therapy* / Q000469:parasitology; D013329:Structure-Activity Relationship
De la manipulation informatique des formules développées pour l'étude des relations structure-activité. Application aux médicaments antiparasitaires.