On Association Rule Mining for the QSAR Problem

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Author(s): Luminita Dumitriu (“Dunarea de Jos” University, Romania)
Copyright: 2009
Pages: 4
Source title: Encyclopedia of Data Warehousing and Mining, Second Edition
Source Author(s)/Editor(s): John Wang (Montclair State University, USA)
DOI: 10.4018/978-1-60566-010-3.ch014

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Abstract

The concept of Quantitative Structure-Activity Relationship (QSAR), introduced by Hansch and co-workers in the 1960s, attempts to discover the relationship between the structure and the activity of chemical compounds (SAR), in order to allow the prediction of the activity of new compounds based on knowledge of their chemical structure alone. These predictions can be achieved by quantifying the SAR. Initially, statistical methods have been applied to solve the QSAR problem. For example, pattern recognition techniques facilitate data dimension reduction and transformation techniques from multiple experiments to the underlying patterns of information. Partial least squares (PLS) is used for performing the same operations on the target properties. The predictive ability of this method can be tested using cross-validation on the test set of compounds. Later, data mining techniques have been considered for this prediction problem. Among data mining techniques, the most popular ones are based on neural networks (Wang, Durst, Eberhart, Boyd, & Ben-Miled, 2004) or on neuro-fuzzy approaches (Neagu, Benfenati, Gini, Mazzatorta, & Roncaglioni, 2002) or on genetic programming (Langdon, &Barrett, 2004). All these approaches predict the activity of a chemical compound, without being able to explain the predicted value. In order to increase the understanding on the prediction process, descriptive data mining techniques have started to be used related to the QSAR problem. These techniques are based on association rule mining. In this chapter, we describe the use of association rule-based approaches related to the QSAR problem.

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