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Royal society of chemistry developments to support open drug discovery
The Royal Society of Chemistry (RSC) supports open drug discovery through various initiatives, including publishing high-quality journals and databases, hosting networking events, and providing grant-based services. They are involved in projects like the Open Source Drug Discovery India and Pharmasea, focusing on data integration and the development of resources for chemists. RSC also emphasizes the importance of natural products in drug development, offering open data access and cheminformatics tools to enhance research and collaboration.
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Royal society of chemistry developments to support open drug discovery
- 1. Royal Society ofChemistry developments to support open drug discovery Antony Williams, Ken Karapetyan, Valery Tkachenko, Colin Batchelor Alexey Pshenichnov and Jon Steele ACS Dallas March 2014
- 2. Supporting Open DrugDiscovery • As a publisher • As a host of chemistry databases • As a charity and community support • As a provider of grant-based services • As an innovator in cheminformatics
- 3. RSC as aPublisher • One of the world’s top publishers for chemistry – journals, books and databases • High quality, high impact journals – direct journals of relevance for drug discovery • Databases to support drug discovery – Merck Index, ChemSpider, Natural Product Updates… • Innovative publisher – semantic markup, mobile developments
- 4. • ~30 millionchemicals and growing • Data sourced from >500 different sources • Crowdsourced curation and annotation • Ongoing deposition of data from our journals and our collaborators • Structure centric hub for web-searching As host of chemistry databases
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- 8. Properties – EPISuite
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- 13. Chemical vendors anddata sources
- 14. ChemSpider • Ongoing expansionof integrated services of value to open drug discovery • Integration to Mcule online docking and toxicity checker – in development • New grant to integrate to improved patent service with Cambridge IP (UK) • Integration to enhance MedChemComm journal articles for property extraction and data management
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- 19. RSC as aCharity • Acts as host and funder for networking meetings • Funds trainings and onsite participation • Provides funding for RSC cheminformatics team to work on open drug discovery projects
- 20. Open Source DrugDiscovery India
- 21. • Tuberculosis kills1.6-1.7 million people every year (~1 every 8 seconds) • 1/3 of the worlds population is infected
- 22. OSDD Collaboration Recently sponsored cheminformatics jamboree– training by skilled specialists in the applications of cheminformatics to medicinal chemistry and drug design
- 23. OSDD Collaboration • Wewill provide access and support to the ChemSpider API to integrate to their OSDD cheminformatics platform • We will extend our data model to support their Open Data – compounds, pharmacology data • Synthetic reactions will be published to ChemSpider SyntheticPages and Reactions • Analytical Data to be published to ChemSpider Spectra
- 24. As a providerof grant-based services • RSC cheminformatics participates in multiple European consortium-based grants • PharmaSea (FP7 funded) • Open PHACTS (IMI funded) • RSC hosts the UK National Chemical Database Service (http://cds.rsc.org)
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- 29. Focus on MarineNatural Products • RSC cheminformatics support to include: • Provide access to natural products subset (make available on ChemSpider) • Develop “dereplication techniques” • Searching NMR features against database • Develop advanced searches for MS data • Host Open Data from the PharmaSea project and make available to the community
- 30. Marinlit • RSC acquiredMarinlit. Goes online in April • All Marinlit chemical compounds in ChemSpider • Marinlit developers are dereplication experts
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- 32. Top Treatments forCancer
- 33. • Over halfof all drugs introduced between 1940 and 2006 were of natural origin or inspired by natural compounds Importance of Natural Products
- 34. Natural Products forall of us!
- 35. Natural Products DataAvailability
- 36. • 3-year InnovativeMedicines Initiative project • Integrating chemistry and biology data using semantic web technologies • Open source code, open data and open standards • Academics, Pharmas, Publishers… • To put medicines in the pipeline…
- 37. The Open PHACTScommunity ecosystem
- 39. Chemistry Registration Normalisatio n & Q/C •New Chemical Registration System • Utilizes ChemSpider Validation and Standardization platform • Utilizes FDA rule set as basis for standardizations • Generate Open PHACTS identifier (OPS ID)
- 40. OPS1 DrugBank ID DB07241 OPS5OPS4 OPS3 OPS2 OPS6 ops:OPS1skos:exactMatch <http://www4.wiwiss.fu- berlin.de/drugbank/resource/drugs/DB07241> . ops:OPS2 skos:relatedMatch ops:OPS1 . ops:OPS3 skos:relatedMatch ops:OPS1 . ops:OPS3 skos:closeMatch ops:OPS4 . ops:OPS3 skos:closeMatch ops:OPS5 . ops:OPS4 skos:closeMatch ops:OPS6 . ops:OPS5 skos:closeMatch ops:OPS6 .
- 41. ChemSpider Validation &Standardization Platform Quality Assurance
- 42. Open Sourcing Dataand Code • All Open PHACTS data is licensed as Open Data and available from Open PHACTS website – ca. 2 Million chemicals • The Chemical Registration Service, including Chemical Validation and Standardization Platform will be released as Open Source code to the community (from Open PHACTS github site)
- 43. Enabling Academic Researchers UKNational Chemical Database
- 44. Data for theCommunity • Data on ChemSpider is curated in an ongoing fashion - take what you need! • Used a lot for accessing the “dictionary of chemicals” to build models – right Sean? • Pharmacalogy data will increasingly be available – from PharmaSea and OSDD • All Open PHACTS data already available!
- 45. As Innovator inCheminformatics • Hopefully self-evident by now? • ChemSpider • Support of Open PHACTS, PharmaSea and Chemical Database Service • Releasing Open Source code to community • To come: • Chemical Data Repository in development • Hosting models for the community
- 46. We are doingit…we will do more Royal Society of Chemistry developments to support open drug discovery
- 47. Thank you Email: williamsa@rsc.org ORCID:0000-0002-2668-4821 Twitter: @ChemConnector Personal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams