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

QuickTime™ and a decompressor

are needed to see this picture.

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.

QuickTime™ and a decompressor

are needed to see this picture.

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

QuickTime™ and a decompressor

are needed to see this picture.

QuickTime™ and a decompressor

are needed to see this picture.

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

QuickTime™ and a decompressor

are needed to see this picture.

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

QuickTime™ and a decompressor

are needed to see this picture.

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

QuickTime™ and a decompressor

are needed to see this picture.

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

QuickTime™ and a decompressor

are needed to see this picture.

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.

QuickTime™ and a decompressor

are needed to see this picture.

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

QuickTime™ and a decompressor

are needed to see this picture.

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

QuickTime™ and a decompressor

are needed to see this picture.

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.

QuickTime™ and a decompressor

are needed to see this picture.