title: Classifying molecules using a sparse probabilistic kernel binary classifier.
abstract: The central idea of supervised classification in chemoinformatics is to design a classifying algorithm that accurately assigns a new molecule to one of a set of predefined classes. Tipping has devised a classifying scheme, the Relevance Vector Machine (RVM), which is in terms of sparsity equivalent to the Support Vector Machine (SVM). However, unlike SVM classifiers, the RVM classifiers are probabilistic in nature, which is crucial in the field of decision making and risk taking. In this work, we investigate the performance of RVM binary classifiers on classifying a subset of the MDDR data set, a standard molecular benchmark data set, into active and inactive compounds. Additionally, we present results that compare the performance of SVM and RVM binary classifiers.
authors.affiliation: Unilever Centre for Molecular Sciences Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom. ral64@cam.ac.uk
authors.forename: Robert
authors.initials: R
authors.lastname: Lowe
authors.forename: Hamse Y
authors.initials: HY
authors.lastname: Mussa
authors.forename: John B O
authors.initials: JB
authors.lastname: Mitchell
authors.forename: Robert C
authors.initials: RC
authors.lastname: Glen
mesh_terms: D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D055808:Drug Discovery; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000145:classification*; D008954:Models, Biological
chemical_list: D004791:Enzyme Inhibitors