ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics.
Chemogenomics data generally refers to the activity data of chemical compounds on an array of protein targets and represents an important source of information for buildingin silicotarget prediction models. The increasing volume of chemogenomics data offers exciting opportunities to build models based on Big Data. Preparing a high quality data set is a vital step in realizing this goal and this work aims to compile such a comprehensive chemogenomics dataset. This dataset comprises over 70 million SAR data points from publicly available databases (PubChem and ChEMBL) including structure, target information and activity annotations. Our aspiration is to create a useful chemogenomics resource reflecting industry-scale data not only for building predictive models ofin silicopolypharmacology and off-target effects but also for the validation of cheminformatics approaches in general.
Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&D Gothenburg, 43183 Mölndal, Sweden.
Jiangming
J
Sun
Ideaconsult Ltd., 4. Angel Kanchev Str., 1000 Sofia, Bulgaria.
Nina
N
Jeliazkova
Computational Biology, Discovery Sciences, Janssen Pharmaceutica NV, Turnhoutseweg 30, 2349 Beerse, Belgium.
Vladimir
V
Chupakin
Computational Biology, Discovery Sciences, Janssen Cilag SA, Calle Río Jarama, 71A, 45007 Toledo, Spain.
Jose-Felipe
JF
Golib-Dzib
Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&D Gothenburg, 43183 Mölndal, Sweden.
Ola
O
Engkvist
Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&D Gothenburg, 43183 Mölndal, Sweden.
Lars
L
Carlsson
Computational Biology, Discovery Sciences, Janssen Pharmaceutica NV, Turnhoutseweg 30, 2349 Beerse, Belgium.
Jörg
J
Wegner
Computational Biology, Discovery Sciences, Janssen Pharmaceutica NV, Turnhoutseweg 30, 2349 Beerse, Belgium.
Hugo
H
Ceulemans
Ideaconsult Ltd., 4. Angel Kanchev Str., 1000 Sofia, Bulgaria.
Ivan
I
Georgiev
Ideaconsult Ltd., 4. Angel Kanchev Str., 1000 Sofia, Bulgaria.
Vedrin
V
Jeliazkov
Ideaconsult Ltd., 4. Angel Kanchev Str., 1000 Sofia, Bulgaria.|Department of Analytical Chemistry and Computer Chemistry, University of Plovdiv, Plovdiv, Bulgaria.
Nikolay
N
Kochev
Imec vzw, Kappeldreef 75, 3001 Louvain, Belgium.
Thomas J
TJ
Ashby
Discovery Sciences, Innovative Medicines and Early Development Biotech Unit, AstraZeneca R&D Gothenburg, 43183 Mölndal, Sweden.
Hongming
H
Chen
Big Data; Bioactivity; Chemical structure; Chemogenomics; Molecular fingerprints; QSAR; Search engine