royal society of chemistry projects underpinning open innovation

Royal Society of Chemistry projects underpinning Open Innovation

Open Innovation EventJune 2013

Open Innovation as an Ecosystem

RSC as an Intermediary

• We contribute to the science community as a reporter and distributor of scientific content, as a networker of scientists and the community, and as an innovator

• We facilitate access to– Data– Technology– Communities

RSC InnovationAn example from eScience…

• Development of a compound centric data hub:– Aggregation of publicly accessible data sources– Exposing chemistry data directly from RSC articles– Crowd sourced deposition– Access to data and services for the community via

software programming interfaces

PublicationsPublications summarise data acquisition, analysis and conclusions.– Much detail in the data– Improved navigation

should include data access– Reanalysis and reuse of

data is limited in PDFs

Manage data in publications

ChemSpider

• >28.5 million unique chemicals updated daily• Aggregated from >450 data sources• Focus on improving data quality, enhancing

functionality, integrating and enabling• Facilitating access to “data on the web” rather

than abstracting

Building a Chemical Data Repository• Scientific publications are a summary of work– Is all work reported? Make Supp Info more valuable– What of value sits in notebooks and is lost?

• How much data is lost?– How many compounds never reported?– How many syntheses fail or succeed?– How many characterization measurements?

• The need to support “micropublications”

Micropublishing Syntheses

ChemSpider SyntheticPages

A Data Repository as a Foundation

• Provide access to data and services:– Funded Consortia projects access the system– Billion dollar organizations integrate – • Agilent, Bruker, Thermo, Waters

– Software systems proliferate the data– Mobile Apps delivered – Data access, downloads, reuse, licensing

• FP7 Initiative. PharmaSea: increasing value and flow in the marine biodiscovery pipeline (2012-2017)

PharmaSea

• Dereplication via ChemSpider

• Segregation of natural products datasets

• Analytical data algorithms & integration– Computer-assisted structure elucidation

It is so difficult to navigate…

What’s the structure?What’s the structure?

Are they in our file?

Are they in our file?

What’s similar?What’s similar?

What’s the target?

What’s the target?Pharmacology

data?Pharmacology

data?

Known Pathways?

Known Pathways?

Working On Now?

Working On Now?Connections to

disease?Connections to

disease?

Expressed in right cell type?

Expressed in right cell type?

Competitors?Competitors?

IP?IP?

• 3-year Innovative Medicines Initiative project

• Integrating chemistry and biology data using semantic web technologies

• Open source code, open data and open standards

• Academics, Pharma companies, Publishers….

Chemical Database Service• National Chemical Database

Service for UK Academics

• Integrating Commercial Databases and Services

• Chemicals, analytical data, prediction algorithms

• Development of data repository

Community Repository for Data• Funding agencies encourage sharing of data• Increasing availability of “Open Data”• Develop a community repository for chemistry

data – private, public, embargoed• National services feeding the repository –

crystallography, mass spectrometry• Integrate to social networking tools for chemistry• Integrate to Electronic Lab Notebooks

Model Building with Community Data

• Community data as a basis of model building– Consume data from available databases, community

data, new publications and build predictive algorithms for the community

– How many algorithms are reported and lost? How much repeat work is done in the domain of algorithmic development?

As Part of the BIG Data Map

Encourage Participation with Rewards and Recognition

RSC Emerging Technologies Competition• “…support research intensive small companies

and academics on the path to commercialising technology in the chemical sciences”

• The Prize– Bespoke programme of mentoring and support– introduction to investors– Marketing and PR

2013 WINNERS: University of Oxford, AQDOT and Biogelx

RSC and the Global Chemistry Network