1 Department of Systems Biology, Technical University of Denmark2 Center for Biological Sequence Analysis, Department of Systems Biology, Technical University of Denmark3 Novartis4 Janssen Research and Development5 GlaxoSmithKline6 Facultad de Farmacia7 University of Vienna8 Royal Society of Chemistry9 Spanish National Cancer Research Centre10 Universitat Pompeu Fabra11 Department of Bio and Health Informatics, Technical University of Denmark12 University of Hamburg13 Swiss Institute of Bioinformatics14 University of Manchester15 AstraZeneca Sweden16 Connected Discovery Ltd17 Novartis18 GlaxoSmithKline19 Universitat Pompeu Fabra20 AstraZeneca Sweden
Molecular information systems play an important part in modern data-driven drug discovery. They do not only support decision making but also enable new discoveries via association and inference. In this review, we outline the scientific requirements identified by the Innovative Medicines Initiative (IMI) Open PHACTS consortium for the design of an open pharmacological space (OPS) information system. The focus of this work is the integration of compound–target–pathway–disease/phenotype data for public and industrial drug discovery research. Typical scientific competency questions provided by the consortium members will be analyzed based on the underlying data concepts and associations needed to answer the questions. Publicly available data sources used to target these questions as well as the need for and potential of semantic web-based technology will be presented.
Drug Discovery Today, 2013, Vol 18, Issue 17-18, p. 843-852