QSAR: quantitative structure-activity relationship D-QSARCoMFA(Comparative Molecular Field Analysis)log P

QSARBR = a b c Es + dBR: Esa, b, c, d

1990Cortes Vapnik c.f. Kernel Methods in Computational Biology, MIT Press, 2004

SVM(SVM)

(x) (K(x,y)=(x)(y)x y K(x,y)

K(x,y) = xy K(x,y) = (xy + c)d RBF K(x,y) = exp (-||x - y||2 /22 ) K(x,y) = tanh (xy - )

K(x,y)=(x)(y)Mercer

( x1,x2,,xn )

(feature vector) x (x) = (, , , logP,) x,y (x) ()

G(V,E)()V: E: G1(V1,E1) G2(V2,E2)

Marginalized Tsuda2002

h,h: K:RNA

Marginalized (1) Kashima2003

h: G1 h: G2 l(h): h K(x,y): K(x,y)=1 if x=y, otherwise 0

Marginalized (2)

Marginalized (3)

Marginalized (4)

Marginalized (5)

Marginalized (6)

Marginalized (7)Marginalized

Marginalized

(Morgan Index)

Morgan1960CAS(Chemical Abstract Service)Marginalized

Morgan x x x

MUTAG 1251SVMGIST (http://microarray.cpmc.columbia.edu/gist) C++

Marginalized

SVMN. Cristianini & J. Shawe-Taylor: An Introduction to Support Vector Machines and Other Kernel-based Learning Methods, Cambridge Univ. Press, 2000., , 2005Kernel Methods in Computational Biology, MIT Press, 2005.Marginalized Graph Kernel + Morgan IndexP. Mahe, N. Ueda, T. Akutsu, J-L. Perret, J-P. Vert: Extensions of marginalized graph kernels, Proc. 21st Int. Conf. Machine Learning, 552-559, 2004.