Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier

Robert Lowe, Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen

Research output: Contribution to journalArticlepeer-review

20 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1539-1544
Number of pages6
JournalJournal of Chemical Information and Modeling
Issue number7
Publication statusPublished - Jul 2011




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