An extension of the pharmacophore kernel using radial atomtype fingerprints
Georg Hinselmann, Matthias Eckert, Thomas M. Holder, Andreas Jahn, Nikolas Fechner, Andreas Zell · Chemistry Central Journal · 2009
The prediction of the biological activity of a chemical compound is a challenging task in Computational Chemistry and was restricted to vectorial representations of the molecular graph for decades.Kernel functions are positive semidefinite similarity measures that can be defined on arbitrary structured data.This class of similarity functions can be used in kernel-based machine learning algorithms.Interestingly, many graph kernel approaches from Computer Science share properties of traditional similarity measures for chemical compounds, like molecular fingerprints based on paths, cycles and subgraphs.