title = {{Chiral Kernel : Taking into account stereoisomerism}}, author = {Grenier, Pierre-Anthony and Brun, Luc and Villemin, Didier}, keywords = {Chemoinformatics; Graph kernel; Chirality}, language = {Anglais}, affiliation = {Groupe de Recherche en Informatique, Image, Automatique et Instrumentation de Caen - GREYC , Laboratoire de chimie mol{'e}culaire et thioorganique - LCMT}, booktitle = {6emes journees de la Societe Francaise de Chemoinformatique (SFCi)}, address = {Nancy, France}, audience = {nationale }, year = {2013}, month = Oct, theme="pattern,chemo", abstract = {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.}, url = {HAL :=http://hal.archives-ouvertes.fr/hal-00864278,PDF := http://hal.archives-ouvertes.fr/hal-00864278/PDF/article.pdf},