- GSK becomes first company to freely share chemical structures on 13,500 molecules from its compound library
- Alliances formed with leading scientific research communities from private industry and public-domain data provider
courtesy CDD Blog
GlaxoSmithKline (GSK) had teamed up with leading public-domain data providers European Bioinformatics Institute (EMBL-EBI), the U.S. National Library of Medicine (NLM) and the US-based informatics service provider Collaborative Drug Discovery (CDD) to make freely available key scientific information on more than 13,500 compounds that could ultimately lead to new treatments for malaria.
The release of this data marks the first time that a pharmaceutical company has made available the structures of so many compounds and is made possible through the collaboration of the web hosts and their specialist research tools, which will be available at no cost to researchers. The information, which is hosted on websites regularly used by researchers, includes high quality scientific data about the molecules from GSK’s own compound library which have demonstrated potency against the most deadly malaria parasite, P. falciparum.
“We are delighted that EMBL-EBI, NLM and CDD have joined us in this worthwhile endeavour to apply the principles of open source to drug discovery for malaria,” said Patrick Vallance, head of drug discovery at GSK. “Defeating this disease will require many scientific minds working together. We hope researchers from across the world will now use this information to drive further studies, and that other groups from pharmaceutical industry to academia will add their information to this on-line resource.”
This type of data is the first step on the road to developing new medicines. With the structure of the compounds and information about where they affect the malaria parasite, scientists could then carry out further research on these compounds for drug discovery or to understand how these might be used to inhibit the parasite’s life cycle and ultimately lead to new medicines. Opening up this information widely is essentially an example of ‘open source’ tactic being applied to drug discovery.
“Making life-science information openly available to the research community is at the heart of the EMBL-EBI’s mission,” added John Overington, leader of the EMBL-EBI’s ChEMBL team, which will act as the primary repository for the data through its ChEMBL resource. “We’re proud to be able to add value to the GSK data by incorporating it into ChEMBL and linking it with a vast array of information that could help researchers to find new treatments for malaria. This is the beginning of a new era of public–private collaboration in drug research.”
“NLM is excited to be involved in this groundbreaking release of information to the public,” said Steve Bryant, head of NLM’s PubChem database, which is housing the data. “By making these data available through public resources such as PubChem, GSK is greatly facilitating the research process, as the information is linked to related compounds, bioactivity results, published literature, and other resources that will assist researchers in making new discoveries to combat malaria.”
“CDD is delighted to be playing a role in this truly historic event,” commented Barry A. Bunin, CEO of Collaborative Drug Discovery. “In decades of medical breakthroughs from Big Pharmas, this is the first time a group is openly sharing all the chemical and biological data – not just the few hits. Furthermore, for phenotypic screens, the CDD tools allow researchers to begin to hypothesize and validate the targets from the whole cell screens.”
EMBL-EBI will act as the primary repository for the data on this compound set, and will index and format further information that is contributed. GSK will add more information as it is generated and external scientists researching these compounds and the data will be asked do the same.
About the data
The data contains the ‘hits’ or results from a screening of the 2 million compounds in GSK’s compound library to determine the effect of these compounds on the malaria parasite. The screening project identified ~13,500 compounds that showed strong inhibition on the parasite.
Kinase inhibitors constituted a large proportion of the molecules with previously known activity and now identified as antimalarial hits. The data includes the chemical families that GSK is currently researching for this indication and the ‘mechanisms of action’ for those compounds which the company has previously tested for other indications.
Most of the compound structures identified have been classified as capable of being converted into medicine.
The current microbiological information for the compounds and the structures have been put on online resources that are easily accessed by researchers. The EMBL-EBI site has been constructed so that scientists globally can add their data to the information there, with access free to all. The value of the release of information is enhanced by the collaboration of the web hosts and the specialist research tools on the site, that are being made available to researchers at no cost to them.
GSK gratefully recognises the support of Medicines for Malaria Venture, which contributed funding for this project.
Full information can be viewed online at: