Chiral Kernel : Taking into account stereoisomerism

Pierre-Anthony Grenier (1) , Luc Brun (1) , Didier Villemin (2)

1 Equipe Image - Laboratoire GREYC - UMR6072
2 LCMT - Laboratoire de chimie moléculaire et thioorganique

Graph kernels provides a framework combining machine learning and graph theory. However, kernels based upon the molecular graph, which can not distinguish stereoisomers, are unable to predict properties which differs among stereoisomers. This article presents a graph kernel which takes into account chirality, and is used (in combination with a classical graph kernel) to predict the optical rotation of molecules.

Mots clés: Chemoinformatics; Graph kernel; Chirality

Domaines: Vision par ordinateur et reconnaissance de formes [cs.CV]; Chemo-informatique

Pierre-Anthony Grenier, Luc Brun, Didier Villemin. Chiral Kernel : Taking into account stereoisomerism. 6èmes journées de la Société Française de Chémoinformatique (SFCi), Oct 2013, Nancy, France. ⟨hal-00864278⟩