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References
ChemProt2.0: Visual navigation in a disease chemical biology database.
Kjaerulff SK1, Wich L1, Kringelum J1,
Jacobsen UP1, Kouskoumvekaki I1, Audouze K 1,
Lund O1, Brunak S 1,Oprea TI 1,2, Taboureau O1,3.
1Center for Biological Sequence Analysis, Department of Systems
Biology, Technical University of Denmark, DK-2800 Lyngby, Denmark
2Division of Biocomputing, Department of Biochemistry and Molecular
Biology, University of New Mexico School of Medicine, MSC11 6145,
Albuquerque, New Mexico 87131
3UMR-S973, MTi, University of Paris Diderot, F-75013 Paris, France
ABSTRACT
ChemProt-2.0 (www.cbs.dtu.dk/services/ChemProt/ChemProt-2.0) is a public available compilation of multiple chemical-protein annotation resources integrated with diseases and clinical outcomes information. The database has been updated to more than 1.15 million compounds with 5.32 millions bioactivity measurements for 15,290 proteins. Each protein is linked to quality-scored human protein-protein interactions (PPI) data based on more than half a million interactions, for studying diseases and biological outcomes (diseases, pathways and GO terms) through protein complexes. In ChemProt-2.0, therapeutic effects as well as adverse drug reactions have been integrated allowing for suggesting proteins associated to clinical outcomes. New chemical structure fingerprints were computed based on the Similarity Ensemble Approach (SEA). Protein sequence similarity search was also integrated to evaluate the promiscuity of proteins, which can help in the prediction of off-target effects. Finally, the database was integrated into a visual interface that enables navigation of the pharmacological space for small molecules. Filtering options were included in order to facilitate and to guide dynamic search of specific queries.
CORRESPONDENCE
Olivier Taboureau,
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