Lead molecule cross-reaction prediction and optimization system

G - Physics – 01 – N

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G01N 33/48 (2006.01) G05B 15/00 (2006.01)

Patent

CA 2542456

A method for the prediction of adverse cross-reactions between lead candidate biomolecules and potential reactant molecules, often biopolymers, is described. In a computational system, reactions are modeled within a suitable environment, in order to determine a reaction profile between a lead candidate molecule and a potential reactant molecule. A risk assessment is then generated for each lead based on a plurality of reaction profiles for the lead with respect to a plurality of potential reactant molecules. The method includes provisions for redesign and optimization of the lead candidate, possibly iterative in nature, in order to avoid predicted adverse cross- reactions.

La présente invention concerne un procédé permettant d'anticiper les réactions croisées défavorables entre des biomolécules candidates amorces et des molécules potentiellement réactantes, souvent des biopolymères. Dans un système informatique, on modélise les réactions dans un environnement approprié, de façon à déterminer un profil de réaction entre une molécule candidate amorce et une molécule potentiellement réactante. On réalise ensuite une analyse des risques pour chaque amorce, sur la base d'une pluralité de profils de réaction pour l'amorce par rapport à une pluralité de molécules potentiellement réactantes. Le procédé prévoit de redessiner et d'optimiser la candidate amorce, d'une nature éventuellement itérative, de façon à éviter les réactions croisées défavorables prédites.

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