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Publication Type : Conference Paper
Publisher : A2CWiC'10
Source : Proceedings of the 1st Amrita ACM-W Celebration of Women in Computing in India, A2CWiC'10, Coimbatore (2010)
ISBN : 9781450301947
Keywords : chemical structure, Computational efficiency, Computing methods, Data sets, Drug discovery, Fast computation, Graph classification, graph kernel, Graph kernels, Kernel function, Sylvester equation, Time complexity, Two-dimensional graphical representation, virtual screening
Campus : Coimbatore
School : School of Engineering
Department : Center for Computational Engineering and Networking (CEN)
Year : 2010
Abstract : We introduce a new kernel function called Fast computation of marginalized walk kernels for graph classification for the virtual screening in drug discovery. This kernel is an extension of marginalized graph kernels. In this paper we use two dimensional graphical representations of chemical structures. The similarity between molecules is measured by using kernel function. For reducing the time complexity of kernel computation we use fast computing methods like Sylvester equation. The efficiency is evaluated using MUTAG dataset. The results show that the new kernel function is more efficient than existing kernel. This gives the same accuracy with lesser time complexity. © 2010 ACM.
Cite this Research Publication : M. P. Preeja and Soman, K. P., “Fast computation of marginalized walk kernel for virtual screening in drug discovery”, in Proceedings of the 1st Amrita ACM-W Celebration of Women in Computing in India, A2CWiC'10, Coimbatore, 2010.