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This presentation was given to the board of directors for the Burroughs Wellcome fund. The presentation was delivered by Sean Ekins
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Open Science Landscape: One Future for Scientific
Research?
Sean Ekins, Ph.D., D.Sc. Collaborations in Chemistry,
Fuquay-Varina, NC.
Antony J. Williams, Ph.D., Royal Society of Chemistry,
Wake Forest, NC.
Slides for Burroughs Wellcome Foundation
Open Drug Discovery • Pharma Companies spend >$50 billion annually on R&D• How much historical data/knowledge/information is in the public
domain? And where is it?• How much generated data is truly competitive?• Pre-competitive and public domain data could deliver high value
to drug discovery– Data mining– Model-building– Integrating into in-house and online systems
There has to be a better way?
How to do it better?Openness
What can we do with software to facilitate it ?Make it Open
The future is more collaborative and Open
We have tools but need integrationOpen interfaces
• Groups involved traverse the spectrum from pharma, academia, not for profit and government
• More free, open technologies to enable biomedical research• Precompetitive organizations, consortia..
A Starting Point For a New Era?
Major collaborative grants in EU: Framework, IMI …NIH moving in same direction
Cross continent collaboration CROs in China, India etc – Pharma’s in US / Europe
More industry – academia collaboration and ‘not invented here’ a thing of the past
More effort to go after rare and neglected diseases -Globalization and connectivity of scientists will be key –
Current pace of change in pharma may not be enough.Need to rethink how we use all technologies & resources…
Collaboration and Openness is Key
Data, Models and Software Becoming More Accessible- Free, Precompetitive and Open Efforts - Collaboration
Could All Pharmas Share Their Data?
Improved Quality of data is essential
Open PHACTS : partnership between European Community and EFPIA
Freely accessible for knowledge discovery and verification.
Data on small molecules Pharmacological profiles ADMET data Biological targets and pathways Proprietary and public data sources.
What You Might Not Know About Chemistry Databases On The Internet
Data-sharing between open databases is cyclic This can proliferate errors in the “Linked Data”
Government Databases Should Come With a Health Warning
Openness Can Bring Serious Quality Issues
NPC Browser http://tripod.nih.gov/npc/
Database released and within days 100’s of errors found in structures
Williams and Ekins, DDT, 16: 747-750 (2011)
Science Translational Medicine 2011
Tools for Open Science
• Blogs• Wikis• Databases• Journals
• What about Twitter, Facebook, could these be used for social collaboration, science?
Example of Social Collaboration in Science:
Tweets, Blog Lead to The Green Solvents AppSean attends seminar on solvent
selection guide
Sean tweets during talk
Mobile App developer Alex Clark responds to twitter and along with Sean Ekins, Antony Williams start an email discussion about Green Chemistry apps
Sean blogs.
3 days later an App is createdBy Alex
Free Sources of Molecules & Physicochemical Properties
• ChemSpider www.chemspider.com
Open Algorithms, Descriptors, Closed Data – Can We Unlock It?
Gupta RR, et al., Drug Metab Dispos, 38: 2083-2090, 2010
CDK +fragment descriptors MOE 2D +fragment descriptorsKappa 0.65 0.67
sensitivity 0.86 0.86specificity 0.78 0.8
PPV 0.84 0.84
Pfizer
Merck
GSK
Novartis
Lilly
BMS
Could combining models give greater coverage of ADME/ Tox chemistry space and improve predictions?
Lundbeck
Allergan Bayer
AZ
Roche BI
Merk KGaA
What Will It Take For Companies, Academics, Government Labs To Realize They Could Gain More By
Sharing More?
Inside Company
Collaborators
Inside Academia
Collaborators
Molecules, Models, Data Molecules, Models, Data
Inside Foundation
Collaborators
Molecules, Models, Data
Inside Government
Collaborators
Molecules, Models, Data
IP
IP
IP
IP
SharedIP
Collaborative platform/sBunin & Ekins DDT 16: 643-645, 2011
A Complex Ecosystem Of Collaborations: A New Business Model
2020: A Drug Discovery Odyssey
Could our Pharma R&D look like this
Massive collaboration networks – software enabled. We are in “Generation App”.
Crowdsourcing will have a role in R&D. Drug discovery possible by anyone with “app access”
Ekins & Williams, Pharm Res, 27: 393-395, 2010.
Mobile Apps for Drug Discovery: Could They Facilitate Open Science?
Williams et al DDT in press 2011
What if anyone could do the same to practice open science?
Open Science: What is needed
• Coordinated effort to clean up chemistry related data, certainly on the internet
• Open tools – need good validation studies many developed with no support
• Support those scientists making data open (e.g. J.C. Bradley)
• Support companies/groups promoting software for data sharing
• Lobby grant providers to require that grantees deposit data in public domain. Make data quality a criterion for funding
• Novel approaches to drug discovery & not what has already failed in Pharma
• Engage the community to help create what they want. Rewards and recognition? - MORE collaboration can benefit us all
• Give those that have been let go by industry another route to discovery – materials, drugs, technologies
Open Science: The Landscape• Currently few scientists practice ONS – so we need to change this
• Missing an open database system for storing/sharing data globally• Commercial versions exist
• Currently few Open journals – cost may be prohibitive to many
• How do we measure scientists contributions via Open Science
Now Future
Open Science
Thank You
Email: [email protected]
Twitter: collabchem
Blog: http://www.collabchem.com/
Slideshare: http://www.slideshare.net/ekinssean
Email: [email protected]
Twitter: ChemConnector
Blog: www.chemconnector.com
Slideshare: www.slideshare.net/AntonyWilliams
Many thanks to our collaborators
In the long history of human kind (and animal kind, too) those who have learned to collaborate and improvise most effectively have
prevailed.
Charles Darwin