Abstract
Quantitative Structure Activity and Property Relationships (QSAR and QSPR), aim to predict properties of molecules thanks to computational techniques. In these fields, graphs provide a natural encoding of molecules. However some molecules may have a same graph but differ by the three dimensional orientation of their atoms in space. These molecules, called stereoisomers, may have different properties which cannot be correctly predicted using usual graph encodings. In a previous paper we proposed to encode the stereoisomerism property of each atom by a local subgraph. A kernel between bags of such subgraphs then provides a similarity measure incorporating stereoisomerism properties. However, such an approach does not take into account potential interactions between these subgrahs. We thus propose in this paper, a method to take these interactions into account hence providing a global point of view on molecules’s stereoisomerism properties.
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Grenier, PA., Brun, L., Villemin, D. (2015). From Bags to Graphs of Stereo Subgraphs in Order to Predict Molecule’S Properties. In: Liu, CL., Luo, B., Kropatsch, W., Cheng, J. (eds) Graph-Based Representations in Pattern Recognition. GbRPR 2015. Lecture Notes in Computer Science(), vol 9069. Springer, Cham. https://doi.org/10.1007/978-3-319-18224-7_30
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DOI: https://doi.org/10.1007/978-3-319-18224-7_30
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