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Brain-Like Processing and Classification of Chemical Data: An Approach Inspired by the Sense of Smell

Brain-Like Processing and Classification of Chemical Data: An Approach Inspired by the Sense of Smell
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Author(s): Michael Schmuker (Freie Universität Berlin, Germany)and Gisbert Schneider (Johann-Wolfgang-Goethe Universität, Germany)
Copyright: 2012
Pages: 14
Source title: Machine Learning: Concepts, Methodologies, Tools and Applications
Source Author(s)/Editor(s): Information Resources Management Association (USA)
DOI: 10.4018/978-1-60960-818-7.ch802

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Abstract

The purpose of the olfactory system is to encode and classify odorants. Hence, its circuits have likely evolved to cope with this task in an efficient, quasi-optimal manner. In this chapter the authors present a three-step approach that emulate neurocomputational principles of the olfactory system to encode, transform and classify chemical data. In the first step, the original chemical stimulus space is encoded by virtual receptors. In the second step, the signals from these receptors are decorrelated by correlation-dependent lateral inhibition. The third step mimics olfactory scent perception by a machine learning classifier. The authors observed that the accuracy of scent prediction is significantly improved by decorrelation in the second stage. Moreover, they found that although the data transformation they propose is suited for dimensionality reduction, it is more robust against overdetermined data than principal component scores. The authors successfully used our method to predict bioactivity of drug-like compounds, demonstrating that it can provide an effective means to connect chemical space with biological activity.

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