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/.© The Author(s) 2016. Published by Oxford University Press.

authors

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

publication date

• January 1, 2016

published in

• Database : the journal of biological databases and curation  Journal

keywords

• Caffeine
• Databases, Chemical
• Databases, Factual
• Databases, Protein
• Disease
• Genetic Variation
• Humans
• Internet
• Ligands
• Molecular Structure
• Pharmacogenetics
• Phenotype
• Proteins
• Quantitative Structure-Activity Relationship
• Software
• User-Computer Interface

Digital Object Identifier (DOI)

• https://doi.org/10.1093/database/bav123

PubMed ID

• 26876982

start page

end page

volume

• 2016

number