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It’s all in the Structure: Transforming drug design by bringing together molecular simulations and machine learning

  • Full or part time
  • Application Deadline
    Friday, January 31, 2020
  • Funded PhD Project (European/UK Students Only)
    Funded PhD Project (European/UK Students Only)

Project Description

The solubility of pharmaceutical drugs determines to what extent they can be absorbed. Machine learning algorithms can predict the solubility of novel drugs without the need of actually synthetizing them - thus saving substantial time and money. However, we currently infer solubility from the structure of single molecules in vacuum - a sub-optimal approach ignoring interatomic interactions. This project, supported by AstraZeneca, will address this pitfall by generating three-dimensional molecular models of crystalline drugs polymorphs and simulate their dissolution by means of enhanced sampling simulations. These results will be used to construct a machine learning framework that will unravel the atomistic origins of drugs solubility.

The EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems (HetSys) training programme is designed to enable students to become high-quality computational scientists who are comfortable working in interdisciplinary environments, have excellent communication skills, and are well prepared for a wide range of future careers in areas where there is demonstrable need.
The four-year training programme consists of PhD project and integrated taught modules, leading to the award of a postgraduate diploma.

We are looking for enthusiastic students from across the physical sciences who enjoy using their mathematical skills and thinking flexibly to solve complex problems. We require at least a 2(i) honours degree at BSc or an integrated masters degree (e.g. MPhys, MChem, MSci, MEng etc.) in a physical sciences, mathematics or engineering discipline.

There is no formal deadline by which applications must be submitted, but applicants should note that applications can only be considered once all supporting documentation has been received, and that both places to study and available funding will be limited. Therefore early submission of your application to study is encouraged.

Please note applications for the studentship for an exceptional student of any citizenship close on 31 January 2020.
https://warwick.ac.uk/fac/sci/hetsys/projects/2020/

Funding Notes

HetSys provides funding for the four-year programme to UK and EU students (who meet the required UK residency criteria). For other EU students, fee-only funding is available.

In addition, one studentship per year may be offered to an exceptional student of any citizenship. Applications for this studentship close on 31 January 2020.

The studentships pay a stipend to cover maintenance as well as paying the university fees and research training support. The stipend is at the standard UKRI rate (for 2019/20 that is £15,009 per annum).

References

Further information: https://www.sossogroup.uk/72902-2-2-3/

How good is research at University of Warwick in Chemistry?

FTE Category A staff submitted: 34.80

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

Click here to see the results for all UK universities

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