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Dial-a-Molecule
A Grand Challenge for Chemistry and Chemical Engineering
Prof. Richard Whitby
University of Southampton
Chemical Sciences and Engineering Grand Challenges
Consultation: June 2008: 153 Proposals.GC Workshop, Manchester, Nov. 2008: 13 areas.GC Proposals, Jan 2009: 4 selected.GC Network proposals, Sept 2009: 3 funded.
‘Dial-a-Molecule’ - 100% Efficient Synthesis PI: Professor Richard Whitby, University of Southampton.
Directed Assembly of Extended Structures with Targeted Properties PI: Professor Paul Raithby, University of Bath.
Utilising CO2 in Synthesis and Transforming the Chemicals Industry PI: Professor Peter Styring, University of Sheffield.
Dial-a-MoleculeGrand Challenge
Vision: That in 20-40 years, scientists will be able to deliver any desired molecule within a timeframe useful to the end-user, using safe, economically viable and sustainable processes.
How can we make molecules in
Days not Years!
Why?
Synthesis cannot currently deliver new molecules quickly.
The limitation is a key constraint in many areas of academic and industrial development
The demand for more complex molecules will only increase e.g.
• Drugs selective for one target.
• Personalised Heath care
• Smart materials
• Functional Molecular constructs e.g. computers
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AcO O
HO
OAcO
Ph O
OH
Ph
O
OH
NHO
Ph
paclitaxel
OH
OH
unknown
NH
O
NH2
HO
>3.1011 isomers
EPSRC funded networkWork out how to get to the Grand Challenge, and make the case for support (Roadmap)
Build a network of
people, from a wide
range of disciplines
to tackle the
Grand Challenge.
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Network Structure
Grand Challenge Steering group Focusing our efforts advisory group
Synthetic Route Selection
Lab of the future
A Step Change in Molecular Synthesis
Catalytic paradigms for 100% efficient synthesis
Sandpits Meetings /Workshops
Roadmap to the Grand Challenge
Political / Industrial / Societal support for the GC
Encourage and facilitate grant proposals and industrial funding
Themes
Web Site PublicationsCo-ordinator/Assistant
Mechanisms
Outputs Form new widely based research communities
Maximise UK commercial benefit
Drive Ambitious and Transformative Synthesis
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Theoretical predictionsPast data
Artifical intelligence
Data capture
Statistical analysis
New Reactions New Reaction systems
Plan Execute
Real time analysis / optimisation
Statistics
Computer science Operational research
MathematicsComplexity
Data miningSystems engineering
InformaticsChemical engineering
Microsystems engineering
Spectroscopy
Synthetic chemistryBiology
Game theory
Physical Chemistry
Theoretical Chemistry
What have we missed?
Physics
Analytical science
Catalysis
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Study and auto-optimisation of reactions.
Need to identify and quantify many unknown compounds in a reaction, in real time.
On-line HPLC / NMR / MS one approach
Could molecular imaging be better?
O
HHO
HOH OH
HOH
HH
OH
H2N NH
HNO
O
OOH HNH
NNH
NH HNBO O
BOHHO
The Dial-a-Molecule Network Launch Meeting
Wed October 20th, Birmingham ICC
Join the theme groups
Define the network agenda
Applications to attend opening shortly
Web site: http://www.dial-a-molecule.org
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Synthetic route selection
Historical dataTargeted study of reactions
Capture of full reaction data at source
Theoretical models
Make capture of full reaction information easy and well defined
Prediction of outcome of reactions
Design / selection of synthetic route
Electronic Lab Notebooks
Sharing of uncensored reaction data - Culture change / infrastructure
Available starting materials
Lab of the Future
Constraints on route selection
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Lab of the future
Carrying out reactions repeatably with full capture of information (ELN integration)
Auto optimisation of reactions:
Real time reaction composition analysis.
Sequencing reactions: flow, linked batch, in-line purification.
Modular reconfigurable / adaptable reaction systems.
Modelling - integration of reaction and reactor design
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A step change in molecular synthesis
Robust modular processes designed for sequencing.
Catalytic; Reagentless; No-work-up; 100% conversion.
Reactive fragments which can be ‘clicked’ together.
Holistic approaches to targets.
Biotechnology - engineered enzyme complexes.
Chells as chemical factories. Synthetic Biology.
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Catalytic paradigms for 100% efficient synthesis
Highly selective catalysts with wide scope.
New approaches to selectivity.
Cross-compatibility in catalysts for multi-catalyst processing
Multifunctional catalysts for sequential reactions;
Forced chemocatalyst evolution.
Next generation Biocatalysts
Spatial Sequencing of catalysts
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Predominantly industrial representation and chaired by CIKTN.
Lead by a steering group, but membership open to all:
Keep informed of all activities and outputs from the Network
Conduit for input into all aspects of the network.
Important forum for matchmaking.
Ensure that the long-term goals match societal and economic needs
Maximise early stage (commercial) return.
Route to industrial funding.
Route for commercial exploitation of network outputs.
The “Focusing our efforts” advisory group
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Aims of the network:
•To form new research communities directed at the ‘Dial a Molecule’ GC that extend beyond Chemistry and Chemical Engineering, and which involve academia, industry and users.
•To identify research priorities for the GC and the major barriers associated with them.
•To develop community driven research agendas in the area of the GC.
•To identify the major societal and economic benefits associated with the GC and widely disseminate the information in an accessible way.
•To drive a step change in the ambition of scientists involved in molecular synthesis encouraging highly innovative approaches with the potential to transform the subject.
•To encourage and facilitate grant applications in the area of the GC.
•To provide routes to maximize U.K. commercial benefit from the GC.
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