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The problem of large scale computational drug screening is considered in this paper. A computational framework is developed for microarray profile of drug treatment from the Connectivity Map (cMap) project. The framework is proposed to address the deficiency of cMap prediction. This scheme includes construction of drug Mode-of-Actions (MoA) and subsequently Mode-of-Action (MoA) network, or MoANet...
In this paper, we propose an artificial neural network approach to determine the quantitative structure-activity relationship (QSAR) among known aldose reductase inhibitors (ARI). In order to accurately describe the structural properties of ARIs, besides the popularly used 2-dimensional (2D) descriptors, we have used 3-dimensional (3D) molecular descriptors which are obtained through the DRAGON software...
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