Process for identifying similar 3d substructures onto 3d...

G - Physics – 06 – F

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G06F 19/16 (2011.01)

Patent

CA 2488411

The present invention pertains to the field of structural biology and relates to a process to compare various three-dimensional (3D) structures and to identify functional similarities among them. The process of comparison of 3D atomic structures of the invention is based on the comparisons of defined chemical groups onto the 3D atomic structures and allows the detection of local similarities even when neither the fold nor sequence for example aminoacid sequences for polypeptides sequences or nucleotide sequences for nucleic acid sequences are conserved. This process requires the attribution of selected physico-chemical parameters to each atom of a 3D atomic structure, then the representation of each 3D atomic structure by a graph of chemical groups.

La présente invention relève du domaine de la biologie structurale et concerne un procédé permettant de comparer diverses structures tridimensionnelles (3D) et de repérer entre elles des similitudes fonctionnelles. Le processus de comparaison de structures atomiques 3D selon l'invention repose sur des comparaisons de groupes chimiques définis sur les structures atomiques et permet de détecter des similitudes locales, même en l'absence de repliements ou de séquences, par exemple de séquences d'acides aminés pour des séquences de polypeptides ou de séquences de nucléotides pour des séquences d'acides nucléiques. Ce procédé nécessite l'attribution de certains paramètres physico-chimiques à chaque atome de la structure atomique 3D, puis la représentation de chaque structure atomique 3D par une graphique des groupes chimiques.

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