Modélisation de la stéréochimie : une application à la chémoinformatique. (Encoding of stereochimistry applied to cheminformatics)

  title={Mod{\'e}lisation de la st{\'e}r{\'e}ochimie : une application {\`a} la ch{\'e}moinformatique. (Encoding of stereochimistry applied to cheminformatics)},
  author={Pierre-Anthony Grenier},
In the framework of prediction of molecule’s properties, graph kernels allow to combine a natural encoding of a molecule by a graph with classical statistical tools. Unfortunately some molecules encoded by a same graph and differing only by the three dimensional orientations of their atoms in space have different properties. Such molecules are called stereoisomers. This work aims to take into account stereoisomerism into graph kernels method. In this document we first present the main methods… CONTINUE READING