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Taking into account interaction between stereocenters in a graph kernel framework

Pierre-Anthony Grenier 1 Luc Brun 1 Didier Villemin 2 
1 Equipe Image - Laboratoire GREYC - UMR6072
GREYC - Groupe de Recherche en Informatique, Image et Instrumentation de Caen
Abstract : An important field of chemoinformatics consists in the pre-diction of molecule's properties, and within this field, graph kernels con-stitute a powerful framework thanks to their ability to combine a natural encoding of molecules by graphs, with classical statistical tools. Unfor-tunately some molecules encoded by a same graph and differing only by the three dimensional orientation of their atoms in space have different properties. Such molecules are called stereoisomers. These latter proper-ties can not be predicted by usual graph methods. In this report, ordered graphs are introduced in order to represent those molecules. Then the stereoisomerism property of each atom of a molecule is encoded by a lo-cal ordered subgraph. Finally a graph of interactions between those local subgraphs is constructed.
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Submitted on : Wednesday, January 14, 2015 - 3:04:20 PM
Last modification on : Saturday, June 25, 2022 - 9:49:33 AM
Long-term archiving on: : Saturday, April 15, 2017 - 5:31:44 PM

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  • HAL Id : hal-01103318, version 2

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Pierre-Anthony Grenier, Luc Brun, Didier Villemin. Taking into account interaction between stereocenters in a graph kernel framework. [Research Report] Image - Laboratoire GREYC - UMR6072. 2015. ⟨hal-01103318v2⟩

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