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EPSRC DTP Studentship - Machine Learning and Drug Discovery

University of Cambridge - Department of Engineering

Qualification Type: PhD
Location: Cambridge
Funding for: UK Students, EU Students
Funding amount: EPSRC DTP studentships are fully-funded (fees and maintenance) for UK students or provide fees only for EU students from outside the UK.
Hours: Full Time
Placed On: 6th December 2018
Closes: 15th January 2019
Reference: NM17588

An EPSRC funded PhD studentship is available in the Engineering Laboratory at the University of Cambridge. This project is a collaboration between Cambridge and Newcastle Universities and AstraZeneca (via the CASE programme), and will focus on the design of novel machine learning based force fields for use in computer-aided drug discovery. 

Accurate computational methods for predicting the strength of binding between a candidate drug molecule and its therapeutic target have the potential to revolutionise the drug discovery process. Our goal is to improve the accuracy of this approach by combining free energy calculations with the Gaussian Approximation Potential (GAP), which employs machine learning techniques to faithfully reproduce the quantum mechanical potential energy surface of the drug molecule. 

This project will be coordinated by two supervisors with expertise in machine learning (Prof Gábor Csányi, University of Cambridge) and computer-aided drug design (Dr Daniel Cole, Newcastle University) aspects of this research. The student will work closely with drug discovery programmes at AstraZeneca (Dr Graeme Robb) with the goal of establishing these computational methods as part of the standard tool kit in the drug discovery pipeline. 

The project will provide highly sought-after training in the fields of computational medicinal chemistry and machine learning. As such, it will provide excellent experience for a future career in either academia or the pharmaceutical industry. 

Applicants should have (or expect to obtain by the start date) a first class degree or equivalent in either Natural Sciences (or one of Physics, Chemistry, Materials science), or Computer Science or Information Engineering, but in these latter cases, some university level exposure to chemistry is required. 

EPSRC DTP studentships are fully-funded (fees and maintenance) for UK students or provide fees only for EU students from outside the UK. Further details about eligibility can be found at:

In the first instance please send applications of interest to Prof Gabor Csanyi at  

The University values diversity and is committed to equality of opportunity. 

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