TY - JOUR

T1 - ChemProt-3.0

T2 - a global chemical biology diseases mapping

AU - Kringelum, Jens Vindahl

AU - Kjærulff, Sonny Kim

AU - Brunak, Søren

AU - Lund, Ole

AU - Oprea, Tudor I.

AU - Taboureau, Olivier Thierry

N1 - © The Author(s) 2016. Published by Oxford University Press.

PY - 2016

Y1 - 2016

N2 - 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/.

AB - 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/.

U2 - 10.1093/database/bav123

DO - 10.1093/database/bav123

M3 - Journal article

C2 - 26876982

VL - 2016

JO - Database : the journal of biological databases and curation

JF - Database : the journal of biological databases and curation

SN - 1758-0463

M1 - bav123

ER -