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PhD in Computational Chemistry - Charting Accessible Radiochemical Space with Artificial Intelligence for Novel Radiotracer Discovery

Cardiff School of Medicine

Cardiff United Kingdom Biochemistry Biomedical Engineering Biophysics Computational Chemistry Medical Physics Organic Chemistry Pharmacology Synthetic Chemistry Toxicology

About the Project

Astronomical space contains approximately 1024 stars; small molecule chemical space is estimated to be of the order of 1060 compounds, only a fraction (<0.0001%) of this space has been explored, even fewer compounds synthesized. With a space this vast, brute force exploration to charter exhaustively is futile. Deep learning (DL) has emerged supreme in data mining and pattern recognition, with a powerful ability of DL architectures to capture intricate base representation of molecules.  Generative DL (GDL) models have the ability to reproduce an enumerated molecule database from only a small training dataset (0.1%) whilst simultaneously generating suggestions for never before considered molecules. These novel suggestions are often synthetically intractable, new DL algorithms are warranted to guide real discovery workflows.

This studentship will utilise novel generative DL architectures to explore and expand synthesizable chemical space. The focus will be to generate novel structures and motifs that convey beneficial physical and biological properties to small molecule radiotracers for PET imaging. The studentship will benefit from expertise from the school of Chemistry and the PET Imaging Centre (PETIC). The School of Chemistry has expertise in the characterization and synthesis of novel molecules, while PETIC has experience in radiotracer development. PETIC will provide the student with expertise in supercomputing, deep learning and data science through use of Matlab and Python.



Funding Notes

This is a Self Funded/Sponsored PhD opportunity


Full UK/EU or International Tuition Fees
UK Living Expenses
Bench Fees (where applicable)

Open to all students of any nationality without restrictions (UK/EU and International)



This is a computationally intensive PhD. Applicants should have experience with Python programming and / or a desire to attain that skill set.

Applicants should possess a minimum of an upper second class Honours degree, master's degree, or equivalent in a relevant subject.
Applicants whose first language is not English are normally expected to meet the minimum University requirements (e.g. 6.5 IELTS)
In order to be considered you must submit a formal application via Cardiff University’s online application service. (To access the system click 'Visit Website' at the bottom of this advert)
There is a box at the top right of the page labelled ‘Apply’, please ensure you select the correct ‘Qualification’ (Doctor of Philosophy), the correct ‘Mode of Study’ (Full Time) and the correct ‘Start Date’ (April 2021). This will take you to the application portal.
In the ‘Research Proposal’ section of the application enter the name of the project you are applying to.

In order to be considered candidates must submit the following information:
• Supporting statement
• CV
• Qualification certificates
• References x 2 (not essential but may strengthen your application)
• Proof of English language (if applicable)

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