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Article Dans Une Revue Journal of Chemical Information and Modeling Année : 2006

The pharmacophore kernel for virtual screening with support vector machines.

Résumé

We introduce a family of positive definite kernels specifically optimized for the manipulation of 3D structures of molecules with kernel methods. The kernels are based on the comparison of the three-point pharmacophores present in the 3D structures of molecules, a set of molecular features known to be particularly relevant for virtual screening applications. We present a computationally demanding exact implementation of these kernels, as well as fast approximations related to the classical fingerprint-based approaches. Experimental results suggest that this new approach is competitive with state-of-the-art algorithms based on the 2D structure of molecules for the detection of inhibitors of several drug targets.

Dates et versions

hal-00433580 , version 1 (19-11-2009)

Identifiants

Citer

Pierre Mahé, Liva Ralaivola, Véronique Stoven, Jean-Philippe Vert. The pharmacophore kernel for virtual screening with support vector machines.. Journal of Chemical Information and Modeling, 2006, 46 (5), pp.2003-14. ⟨10.1021/ci060138m⟩. ⟨hal-00433580⟩
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