Fuzzy ARTMAP Prediction of Biological Activities for Potential HIV-1 Protease Inhibitors Using A Small Molecular Dataset
PrePrint
ISSN: 1545-5963
DOI Bookmark:
http://doi.ieeecomputersociety.org/10.1109/TCBB.2009.50
We focus on the neuro-fuzzy prediction of biological activities of HIV-1 protease inhibitory compounds when inferring from small training sets. We propose two computational intelligence prediction techniques which are suitable for small training sets, at the expense of some computational overhead. Both techniques are based on the FAMR model. The FAMR is a Fuzzy ARTMAP (FAM) incremental learning system used for classification and probability estimation. During the learning phase, each sample pair is assigned a relevance factor proportional to the importance of that pair. The two proposed algorithms in this paper are: 1. The GA-FAMR algorithm, which is new, uses a genetic algorithm to optimize the relevances assigned to the training data. 2. The Ordered FAMR is derived from a known algorithm. Instead of optimizing relevances, it optimizes the order of data presentation using the algorithm of Dagher et al. In our experiments, we compare these two algorithms with an algorithm not based on the FAM, the FS-GA-FNN. We conclude that when inferring from small training sets, both techniques are efficient, in terms of generalization capability and execution time. The computational overhead introduced is compensated by the better accuracy obtained. Finally, the proposed techniques are used to predict the biological activities of newly designed potential HIV-1 protease inhibitors.
Index Terms:
Neural nets, Evolutionary computing and genetic algorithms, Chemistry, Data mining
Citation:
Rǎzvan Andonie, Levente Fabry-Asztalos, Christopher B. Abdul-Wahid, Sarah Abdul-Wahid, Grant I. Barker, Lukas C. Magill, "Fuzzy ARTMAP Prediction of Biological Activities for Potential HIV-1 Protease Inhibitors Using A Small Molecular Dataset," IEEE/ACM Transactions on Computational Biology and Bioinformatics, 08 May. 2009. IEEE computer Society Digital Library. IEEE Computer Society, <http://doi.ieeecomputersociety.org/10.1109/TCBB.2009.50>
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