Template-Directed Synthesis and Post-Synthetic Modification of Porphyrin-Encapsulating Metal-Organic Materials

Abstract

Drug-target interaction (DTI) prediction is a challenging step in further drug repositioning, drug discovery and drug design. The advent of high-throughput technologies brings convenience to the development of DTI prediction methods. With the generation of a high number of data sets, many mathematical models and computational algorithms have been developed to identify the potential drug-target pairs. However, most existing methods are proposed based on the single view data. By integrating the drug and target data from different views, we aim to get more stable and accurate prediction results. In this paper, a multiview DTI prediction method based on clustering is proposed. We first introduce a model for single view drug-target data. The model is formulated as an optimization problem, which aims to identify the clusters in both drug similarity network and target protein similarity network, and at the same time make the clusters with more known DTIs be connected together. Then the model is extended to multiview network data by maximizing the consistency of the clusters in each view. An approximation method is proposed to solve the optimization problem. We apply the proposed algorithms to two views of data. Comparisons with some existing algorithms show that the multiview DTI prediction algorithm can produce more accurate predictions. For the considered data set, we finally predict 54 possible DTIs. From the similarity analysis of the drugs/targets, enrichment analysis of DTIs and genes in each cluster, it is shown that the predicted DTIs have a high possibility to be true.