Combinatorial Chemistry & High Throughput Screening 2016-01-01

Large-Scale Prediction of Drug Targets Based on Local and Global Consistency of Chemical-Chemical Networks.

Guohua Huang, Kaiyan Feng, Xiaomei Li, Yan Peng

Index: Comb. Chem. High Throughput Screen 19 , 121-8, (2016)

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Abstract

It is crucial to identify the molecular targets of a compound during the course of the new drug discovery and drug development. Due to the complexity of biological systems, finding drug targets by biological experiments is very tedious and expensive. In the paper, we used chemicalchemical interactions in the STITCH database to construct a network of drug-drug association. Based on the network, a learning method keeping local and global consistency was presented to infer drug targets. We achieved an accuracy of 57.75% in the first order prediction using leave-one-out cross validation, which was higher than the accuracy of 53.77% achieved by the local neighbor model. We manually validated 27 absent drug targets in the crossvalidation using drug-target interactions from other databases. Applying the presented method to large-scale prediction of unknown targets, we manually confirmed 14 pairs of drug-target interactions among the newly predicted drug targets. These results suggested that the presented method was a promising tool for large-scale identification of drug targets.