PASCAL - Pattern Analysis, Statistical Modelling and Computational Learning

Molecular Graph Kernels for Drug Discovery
Craig Saunders and Anthony Demco
In: 6th IARP -TC-15 Workshop on Graphbased Representations in Pattern Recognition, June 11-13, Alicante, Spain.


We present some results on soft-matching graph kernels for the lead-hopping problem, as well as considering how one-class SVMs and subsampling of inactives perform for the computational difficult task.

EPrint Type:Conference or Workshop Item (Talk)
Project Keyword:Project Keyword UNSPECIFIED
Subjects:Theory & Algorithms
ID Code:4053
Deposited By:Craig Saunders
Deposited On:25 February 2008