Open Notebook Science and One Future for Scientific Research

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 integration Open 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 App Sean 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 created By 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

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 Shared IP Collaborative platform/s Bunin & 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: ekinssean@yahoo.com Twitter: collabchem Blog: http://www.collabchem.com/ Slideshare: http://www.slideshare.net/ekinssean Email: williamsa@rsc.org 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

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Open Notebook Science and One Future for Scientific Research

by Antony Williams, ChemConnector

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