Holger Fröhlich, Jörg K. Wegner, Florian Sieker, Andreas Zell
Full Paper Kernel methods, like the well-known Support Vector Machine (SVM), have gained a growing interest during the last years for designing QSAR/QSPR models having a high predictive strength. One...
Holger Fröhlich, Jörg K. Wegner, Andreas Zell, Regularized Risk Minimization
Abstract. In this paper we present a novel method for selecting descriptor subsets by means of Support Vector Machines in classification and regression – the Incremental Regularized Risk...
Holger Fröhlich, Jörg K. Wegner, Florian Sieker, Andreas Zell
Full Paper Kernel methods, like the well-known Support Vector Machine (SVM), have gained a growing interest during the last years for designing QSAR/QSPR models having a high predictive strength. One...
WSI Computer Science Department (2007)
Seminar Algorithms In, Jörg K. Wegner, Ligand-receptor Docking, Christoph Wilke
As the last topic presented in the seminar "Algorithms in Drug Design" a few of the concepts that were introduced by earlier presentations are revisited and applied to the docking problem....
Optimal assignment kernels for attributed molecular graphs (2005)
Holger Fröhlich, Jörg K. Wegner, Florian Sieker, Andreas Zell
We propose a new kernel function for attributed molecular graphs, which is based on the idea of computing an optimal assignment from the atoms of one molecule to those of another one, including...