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
2 LCMT - Laboratoire de chimie moléculaire et thioorganique

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.

Mots clés: Chemoinformatics; Stereoisomerism; Graph kernel

Domaines: Vision par ordinateur et reconnaissance de formes [cs.CV]

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⟩