Analyzing molecular diversity by total pharmacophore diversity

Details Analyzing molecular diversity by total pharmacophore diversity Analyzing molecular diversity by total pharmacophore diversity

G - Physics

01

N

G01N 33/68 (2006.01)

Patent

CA 2430476

A system and method capture the three-dimensional shape and functionality of molecules by the analysis of relevant intramolecular distances to generate a short and descriptive pharmacophoric fingerprint for each molecule. These fingerprints can then be used for diversity analysis, clustering, or database searching.

L'invention concerne un système et un procédé de saisie de la forme et fonctionnalité tridimensionnelles de molécules, mettant en oeuvre l'analyse de distances intramoléculaires pertinentes, aux fins de production d'une empreinte pharmacophorique courte et descriptive de chaque molécule. Il est ensuite possible d'utiliser ces empreintes dans l'analyse de diversité, le groupement, ou la recherche dans des bases de données.

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