ChemProt-3.0: a global chemical biology diseases mapping

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Dokumenter

  • Jens Vindahl Kringelum
  • Sonny Kim Kjærulff
  • Brunak, Søren
  • Ole Lund
  • Tudor I. Oprea
  • Olivier Thierry Taboureau

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/.

OriginalsprogEngelsk
Artikelnummerbav123
TidsskriftDatabase: The Journal of Biological Databases and Curation
Vol/bind2016
Antal sider7
ISSN1758-0463
DOI
StatusUdgivet - 2016

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