title: ChemProt-3.0: a global chemical biology diseases mapping.
abstract: ChemProt is a publicly available compilation of chemical-protein-disease annotation resources that enables the study of systems pharmacology for a small molecule across multiple layers of complexity from molecular to clinical levels. In this third version, ChemProt has been updated to more than 1.7 million compounds with 7.8 million bioactivity measurements for 19,504 proteins. Here, we report the implementation of global pharmacological heatmap, supporting a user-friendly navigation of chemogenomics space. This facilitates the visualization and selection of chemicals that share similar structural properties. In addition, the user has the possibility to search by compound, target, pathway, disease and clinical effect. Genetic variations associated to target proteins were integrated, making it possible to plan pharmacogenetic studies and to suggest human response variability to drug. Finally, Quantitative Structure-Activity Relationship models for 850 proteins having sufficient data were implemented, enabling secondary pharmacological profiling predictions from molecular structure. Database URL: http://potentia.cbs.dtu.dk/ChemProt/.
authors.affiliation: Department of Systems Biology, Center for Biological Sequence Analysis, buildin 208, kemitorvet, Technical University of Denmark, DK-2800 Lyngby, Denmark.
authors.forename: Jens
authors.initials: J
authors.lastname: Kringelum
authors.affiliation: Department of Systems Biology, Center for Biological Sequence Analysis, buildin 208, kemitorvet, Technical University of Denmark, DK-2800 Lyngby, Denmark.
authors.forename: Sonny Kim
authors.initials: SK
authors.lastname: Kjaerulff
authors.affiliation: Department of Disease Systems Biology, Faculty of Health and Medical Sciences, Novo Nordisk Foundation, Center for Protein Research, University of Copenhagen, Blegdamsvej 3A, DK-2200, Copenhagen, Denmark.
authors.forename: Søren
authors.initials: S
authors.lastname: Brunak
authors.affiliation: Department of Systems Biology, Center for Biological Sequence Analysis, buildin 208, kemitorvet, Technical University of Denmark, DK-2800 Lyngby, Denmark.
authors.forename: Ole
authors.initials: O
authors.lastname: Lund
authors.affiliation: Department of Systems Biology, Center for Biological Sequence Analysis, buildin 208, kemitorvet, Technical University of Denmark, DK-2800 Lyngby, Denmark Translational Informatics Division, Department of Internal Medicine, University of New Mexico Health Sciences Center, MSC09 5025, Albuquerque 87181, New Mexico, United States of America.
authors.forename: Tudor I
authors.initials: TI
authors.lastname: Oprea
authors.affiliation: Department of Systems Biology, Center for Biological Sequence Analysis, buildin 208, kemitorvet, Technical University of Denmark, DK-2800 Lyngby, Denmark INSERM, UMRS-973, MTi, Universite Paris Diderot, 35 rue Helene Brion, 75205 Paris Cedex 13, Sorbonne Paris Cite, France olivier.taboureau@univ-paris-diderot.fr.
authors.forename: Olivier
authors.initials: O
authors.lastname: Taboureau
mesh_terms: D002110:Caffeine / Q000737:chemistry; D062126:Databases, Chemical; D016208:Databases, Factual; D030562:Databases, Protein; D004194:Disease / Q000235:genetics*; D014644:Genetic Variation; D006801:Humans; D020407:Internet; D008024:Ligands; D015394:Molecular Structure; D010597:Pharmacogenetics; D010641:Phenotype; D011506:Proteins / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D011506:Proteins; D002110:Caffeine