SCIENTIFIC NETWORKING AND COLLABORATIONS - Collaborative Computational Technologies for Biomedical Research - page 158

NLM EMBL-EBI

PubChem compound database
Data depository

ChEMBL compound database
Primary updateable data depository

CDD GSK

Public access to advanced database
curation and software services

Compounds
Primary screening data

Figure 10.2 Global network of open-source drug discovery data. Primary screening
data for hits identifi ed by GSK in Tres Cantos Spain are deposited in the EMBL-EBI
database near Cambridge, England. The data are also sent to the National Library of
Medicine PubChem database in Bethesda, Maryland, and to Collaborative Drug
Discovery in Burlingame, California. All of the organizations apart from GSK can be
accessed globally by anyone wishing to use the data for their research.

One World Health, and Drugs for Neglected Diseases Initiative (DNDi) that
are focused on neglected developing world diseases. * The GSK collaboration
used a network of organizations to process and distribute the data in a way
that may set a precedent for future initiatives of this type. The key organiza-
tions involved in this open-source network are shown diagrammatically in
Figure 10.2 .
The GSK laboratories in Tres Cantos, Spain, performed the initial com-
pound selection and wet laboratory testing against the malaria parasite.
Biological data such as the concentration of compounds that produce 50%
growth inhibition (XC 50 ) are then sent with compound data to the primary
data silo in the ChEMBL database at the European Bioinformatics Institute
near Cambridge, United Kingdom. The data are held in a database called
ChEMBL-neglected tropical diseases (NTDs), which also contains data from
other initiatives, including compound data from Novartis [25]. It is important
to note that, in addition to downloading data, scientists can also upload their
own experimental results, thus making the system a kind of virtual laboratory
notebook that anyone can access. The data are also distributed to the PubChem
database hosted by the National Library of Medicine in Bethesda, Maryland
[26]. Finally a commercial organization, Collaborative Drug Discovery (CDD),
in Burlingame, California, has access to the data for deposition in its CDD
public database [27]. The company is an example of how such enablers of drug
discovery networking may evolve over the next few years through the provi-

* http://www.mmv.org/ ; http://www.tballiance.org/home/home.php ; http://www.oneworldhealth.org/ ;
http://www.dndi.org/ .