Computational design methods for making molecular mimetics

Details Computational design methods for making molecular mimetics Computational design methods for making molecular mimetics

C - Chemistry, Metallurgy

07

K

C07K 16/28 (2006.01) C07K 1/107 (2006.01) C07K 7/08 (2006.01) G06F 17/50 (2006.01)

Patent

CA 2377244

Methods are proposed for the design and synthesis of a molecule which mimics the activity of a parent molecule. In particular the methods relate to computationally identifying chemical groups of a parent molecule for inclusion in a mimetic, designing a mimetic taking into account the folding structure of the parent, designing a mimetic using a relative geometrical relationship of chemical groups in the parent molecule, designing a mimetic using a molecular dynamics simulation of the mimetic, and screening potential mimetics using molecular dynamics simulation.

L'invention concerne des méthodes de conception et de synthèse d'une molécule capable de reproduire l'activité d'une molécule parente. Lesdites méthodes consistent notamment à identifier, grâce à l'outil informatique, des groupes chimiques d'une molécule parente en vue de leur inclusion dans un mimétique ; à concevoir un mimétique en tenant compte de la structure de pliage du parent ; à concevoir un mimétique sur la base d'une relation géométrique existant entre les groupes chimiques de la molécule parente ; à concevoir un mimétique sur la base d'une simulation de dynamique moléculaire dudit mimétique ; et à procéder au criblage de mimétiques potentiels sur la base de cette simulation de dynamique moléculaire.

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