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tom 5
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nr 1
109-118
EN
To understand the complex cellular mechanisms involved in a biological system, it is necessary to study protein-protein interactions (PPIs) at the molecular level, in which prediction of PPIs plays a significant role. In this paper we propose a new classification approach based on the sparse discriminant analysis [10] to predict obligate (permanent) and non-obligate (transient) protein-protein interactions. The sparse discriminant analysis [10] circumvents the limitations of the classical discriminant analysis [4, 9] in the high dimensional low sample size settings by in-corporating inherently the feature selection into the optimization procedure. To characterize properties of protein interaction, we proposed to use the binding free energies. The performance of our proposed classifier is 75% ± 5%.
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Content available remote Pattern recognition approach to classifying CYP 2C19 isoform
75%
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nr 1
38-44
EN
In this paper a pattern recognition approach to classifying quantitative structure-property relationships (QSPR) of the CYP2C19 isoform is presented. QSPR is a correlative computer modelling of the properties of chemical molecules and is widely used in cheminformatics and the pharmaceutical industry. Predicting whether or not a particular chemical will be metabolized by 2C19 is of primary importance to the pharmaceutical industry. This task poses certain challenges. First of all analyzed data are characterized by a significant biological noise. Additionally the training set is unbalanced, with objects from negative class outnumbering the positives four times. Presented solution deals with those problems, additionally incorporating a throughout feature selection for improving the stability of received results. A strong emphasis is put on the outlier detection and proper model validation to achieve the best predictive power.
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