Method for providing, identifying and describing molecules...

Details Method for providing, identifying and describing molecules... Method for providing, identifying and describing molecules...

G - Physics

06

F

G06F 17/50 (2006.01) C07K 1/00 (2006.01)

Patent

CA 2315364

The invention concerns a computer-assisted method for providing, identifying and describing molecules having a required activity, in particular in pharmacology, comprising a modelling step, a step for constituting a combinatorial bank and a step for selecting potentially interesting molecules, including a step of dynamic filtering of the candidate molecules representative of the conformation-varying stresses which the molecules must observe to have said activity.

La présente invention concerne un procédé assisté par ordinateur pour prévoir, identifier et décrire des molécules ayant un comportement recherché, notamment dans le domaine de la pharmacie, mettant en oeuvre une étape de modélisation moléculaire, une étape de constitution d'une banque combinatoire et une étape de sélection des molécules potentiellement intéressantes, comportant une étape de filtration des molécules candidates par un filtre dynamique représentatif des contraintes de variations conformationnelles que doivent respecter les molécules pour présenter ladite activité.

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