6th IARP -TC-15 Workshop on Graphbased Representations in Pattern Recognition

Molecular Graph Kernels for Drug Discovery

author: Anthony Demco, University of Southampton

Categories

Top: Computer Science: Machine Learning: Kernel Methods
Top: Computer Science: Bioinformatics

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*Slides*
0:00	Molecular Graph Kernels for Drug Discovery
0:15	Overview (1)
0:51	Overview (2)
0:54	Drug Discovery
2:49	Current Approaches to QSAR
3:26	Overview
3:28	Our Approach
3:52	Representing Molecules as Graphs (1)
4:10	Representing Molecules as Graphs (2)
4:54	Kernel Methods
6:08	Kernels for Graphs
7:46	Overview
7:47	p-Length Graph Kernel
9:02	Dynamic Programming
9:40	Extensions - Non-tot and Soft-match
11:00	Extensions - Gaps
11:57	Overview
11:59	Results
12:53	Overview
12:54	One-class vs. Two Class
13:30	Motivation for using only One Class
14:35	Experiment: Compare One-Class and Two-class (1)
15:01	Experiment: Compare One-Class and Two-class (2)
15:32	Experiment: Vary amount of inactives
16:13	Discussion
16:41	Overview
16:42	Review
17:05	References
17:07	Questions?

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