Classification of small molecules by two- and three-dimensional decomposition kernels | Zendy

Alessio Ceroni | Zendy; Fabrizio Costa | Zendy; Paolo Frasconi | Zendy

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Classification of small molecules by two- and three-dimensional decomposition kernels

Author(s) -

Alessio Ceroni,

Fabrizio Costa,

Paolo Frasconi

Publication year - 2007

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/btm298

Subject(s) - computer science , support vector machine , exploit , kernel (algebra) , classifier (uml) , set (abstract data type) , binary number , artificial intelligence , data mining , pattern recognition (psychology) , binary classification , machine learning , kernel method , mathematics , computer security , arithmetic , combinatorics , programming language

Several kernel-based methods have been recently introduced for the classification of small molecules. Most available kernels on molecules are based on 2D representations obtained from chemical structures, but far less work has focused so far on the definition of effective kernels that can also exploit 3D information.

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