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MOLECULAR-DYNAMICS-NEWS  November 2018

MOLECULAR-DYNAMICS-NEWS November 2018

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Subject:

PhD position in machine learning and drug discovery

From:

Gabor Csanyi <[log in to unmask]>

Reply-To:

Gabor Csanyi <[log in to unmask]>

Date:

Fri, 16 Nov 2018 15:45:55 +0000

Content-Type:

text/plain

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text/plain (49 lines)

An EPSRC funded PhD studentship is available in the Engineering Laboratory at the University 
of Cambridge for a 2019 October start. Deadline: the position is now open until filled! 

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. 

Funding rules of EPSRC stipulate that applicants must be EU citizens resident in the UK (for at least
the last three years). The successful applicant will enter the EPSRC Centre for Doctoral Training in
Computational Methods for Materials Science.

Informal enquiries should be directed to Prof Gábor Csányi ([log in to unmask]) 

Further information on research at Cambridge, Newcastle and AstraZeneca may be found at: 

http://www.eng.cam.ac.uk/profiles/gc121 
https://blogs.ncl.ac.uk/danielcole/ 
http://www.astrazeneca.co.uk
https://www.csc.cam.ac.uk/academic/cdtcompmat

-- Gábor

Gábor Csányi
Professor of Molecular Modelling
Engineering Laboratory
Pembroke College
University of Cambridge

Pembroke College supports CARA. A Lifeline to Academics at Risk.  http://www.cara.ngo/

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