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A Heterocycle Vending Machine: Self-optimising synthesis of heterocyclic fragments and lead-like compounds


   Department of Chemistry

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  Dr James Bull, Dr P. Miller, Prof A Spivey, Dr Christopher Rowlands  Applications accepted all year round  Funded PhD Project (UK Students Only)

About the Project

This project will develop a heterocycle ‘vending machine’ that will enable the diversity-oriented-synthesis of heterocycles in an autonomous and self-optimised fashion. By combining recent advances in light-activated fundamental organic transformations, flow chemistry technology and self-optimisation algorithms, a telescoped multi-step process will be developed for the synthesis of novel heterocyclic compounds. A variety of simple precursors will be combined through the same sequence via formation and reaction of diazo compounds, and sequential cyclisation. It is envisioned that these simple commercially available building blocks will be fed into the machine, reacted in a self-optimised process to produce high value heterocyclic compounds with potential applications in the pharmaceutical sector. This approach, will deliver varied substituted heterocycles on demand, avoiding many repetitive steps by being directly applicable across different substrates. Compounds will be targeted to be appropriate as fragments or lead-like compounds for screening against biological targets. The integration of in-line optical detection in the flow process will facilitate the generation of real-time continuous data that will be fed into a self-optimising algorithm enabling reaction parameters (light, reaction time/flow rate, heat etc.) to be changed ‘on the fly’ in order to map out the optimum reaction conditions for a specific reaction. 

Applications are invited for the above project, and the successful applicant will undertake the EPSRC CDT (rEaCt) programme, as part of Cohort 4 (Intake 2022)

About the CDT

Driven by the impact of the 4th industrial revolution, the molecular sciences are embarking on a transformative journey where developments in technology and data science are blurring the lines between disciplines and between man and machine. Developments in robotics are driving the integrated control of lab hardware, enabling R&D workflow automation and big data sets essential to support machine learning.

In turn, this stimulates developments that can underpin smarter high-throughput approaches for data handling with the promise of offering unprecedented insights to molecular processes.

The rEaCt CDT aims to provide cross-sector training for a new generation of synthetic chemists with the interdisciplinary skills necessary for the challenges and opportunities created by the data-revolution in the 21st century.

The CDT assembles a multi-disciplinary team of internationally-leading researchers at Imperial College and benefits from significant strategic infrastructural and capital investment on cutting edge, state-of-the-art technology and facilities such as ROAR, and the Agilent Advanced Measurement Suite

The rEaCt CDT Programme

MRes (Year 1): The first year of the 4-year programme comprises of an MRes in Advanced Molecular Synthesis, where the CDT students will progress through an academic program of lectures and workshops on three core modules aimed at underpinning the fundamentals in synthetic chemistry, engineering and statistical sciences. Each student will also undertake a 9-month individual research project in a chosen area.

Ph.D. (Years 2 – 4): Following the successful completion of the MRes, students will pursue their independent project in subsequent years.

All students will be encouraged to undertake a period of placement and internship, in an industrial or an academic collaborator’s lab, during or immediately after their Ph.D.

Profile of the Researcher produced by this CDT:

·      With the interdisciplinary nature of the programme, students will be trained to tackle challenges in the field of synthetic chemistry, engineering and data science, with high-level expertise in at least two of these areas.

·      Using the latest synthesis and analytical tools, our CDT alumni will also hold a high level of technical proficiency; to make, measure and model reactions, including automated reactors in combination with process/data analytical tools.

Click here for more on the CDT Programme.

Applicant Requirements

Applicants should hold or expect to obtain a first or upper-second class honours degree or equivalent in Chemistry, Chemical Engineering, or a related field. A Master’s degree in one of the above fields is an essential requirement. Imperial College PhD entry requirements must be met.

Click here for more information on the application process for prospective students.

To apply via email to the EPSRC CDT ([Email Address Removed]) with the following documents.

·      An up to date CV and scanned transcripts

·      A cover letter

·      Full contact details of two referees

·      List up to three projects of interest from the projects currently available

For further information please contact the CDT Programme Manager, Jinata Subba ([Email Address Removed]).


Funding Notes

This studentship is only open to Home students. We are not accepting applications from overseas students for these projects.

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Research output data provided by the Research Excellence Framework (REF)

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