Process for identifying similar 3D substructures onto 3D atomic structures and its applications
First Claim
1. ) A process for identifying similar 3D substructures onto 3D atomic structures having a plurality of individual atoms comprising:
- a) attributing to each individual atom of the 3D atomic structure a structural parameter combining atomic local density D, local center of mass C and orientation in relation with position P;
b) constructing chemical groups by setting individual atoms having similar structural parameters;
c) constructing clusters of at least three chemical groups by setting the chemical groups whose reciprocal distances are constrained; and
d) comparing clusters constructed in step (c) and identifying the clusters sharing similar 3D structures.
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Abstract
The 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.
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Citations
28 Claims
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1. ) A process for identifying similar 3D substructures onto 3D atomic structures having a plurality of individual atoms comprising:
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a) attributing to each individual atom of the 3D atomic structure a structural parameter combining atomic local density D, local center of mass C and orientation in relation with position P;
b) constructing chemical groups by setting individual atoms having similar structural parameters;
c) constructing clusters of at least three chemical groups by setting the chemical groups whose reciprocal distances are constrained; and
d) comparing clusters constructed in step (c) and identifying the clusters sharing similar 3D structures. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28)
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Specification