Link Mining for Kernel-based Compound-Protein Interaction Predictions Using a Chemogenomics Approach

Virtual screening (VS) is widely used during computational drug discovery to reduce costs. Chemogenomics-based virtual screening (CGBVS) can be used to predict new compound-protein interactions (CPIs) from known CPI network data using several methods, including machine learning and data mining. Although CGBVS facilitates highly efficient and accurate CPI prediction, it has poor performance for prediction of new compounds for which CPIs are unknown. The pairwise kernel method (PKM) is a state-of-the-art CGBVS method and shows high accuracy for prediction of new compounds. In this study, on the basis of link mining, we improved the PKM by combining link indicator kernel (LIK) and chemical similarity and evaluated the accuracy of these methods. The proposed method obtained an average area under the precision-recall curve (AUPR) value of 0.562, which was higher than that achieved by the conventional Gaussian interaction profile (GIP) method (0.425), and the calculation time was only increased by a few percent

Dynamic Discovery of Type Classes and Relations in Semantic Web Data

The continuing development of Semantic Web technologies and the increasing user adoption in the recent years have accelerated the progress incorporating explicit semantics with data on the Web. With the rapidly growing RDF (Resource Description Framework) data on the Semantic Web, processing large semantic graph data have become more challenging. Constructing a summary graph structure from the raw RDF can help obtain semantic type relations and reduce the computational complexity for graph processing purposes. In this paper, we addressed the problem of graph summarization in RDF graphs, and we proposed an approach for building summary graph structures automatically from RDF graph data. Moreover, we introduced a measure to help discover optimum class dissimilarity thresholds and an effective method to discover the type classes automatically. In future work, we plan to investigate further improvement options on the scalability of the proposed method