PhLeGrA: Graph Analytics in Pharmacology over the Web of Life Sciences Linked Open Data

Integrated approaches for pharmacology are required for the mechanism-based predictions of adverse drug reactions that manifest due to concomitant intake of multiple drugs. These approaches require the integration and analysis of biomedical data and knowledge from multiple, heterogeneous sources with varying schemas, entity notations, and formats. To tackle these integrative challenges, the Semantic Web community has published and linked several datasets in the Life Sciences Linked Open Data (LSLOD) cloud using established W3C standards. We present the PhLeGrA platform for Linked Graph Analytics in Pharmacology in this paper. Through query federation, we integrate four sources from the LSLOD cloud and extract a drug–reaction network, composed of distinct entities. We represent this graph as a hidden conditional random field (HCRF), a discriminative latent variable model that is used for structured output predictions. We calculate the underlying probability distributions in the drug–reaction HCRF using the datasets from the U.S. Food and Drug Administration’s Adverse Event Reporting System. We predict the occurrence of 146 adverse reactions due to multiple drug intake with an AUROC statistic greater than 0.75. The PhLeGrA platform can be extended to incorporate other sources published using Semantic Web technologies, as well as to discover other types of pharmacological associations.