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(EPSRC DTP) Computational-guided identification of novel antivirulence drugs

Project Description

The increasing emergence of multi-drug-resistant microorganisms has led the World Health Organisation to plead for action against antimicrobial resistance (AMR). In order to control the spread of infectious diseases and to improve standard of health, is critical that new classes of antimicrobial agents with novel mechanisms of action are developed. This project aims to deliver new tools for rapid identification of new leads for drug development of anti-infectives.

The use of computational screening of compound libraries against selected targets has expanded exponentially the boundaries of drug discovery. Rapid identification of potential lead compounds is an essential part of the current global health agenda to fight disease. Expanding the portfolio of lead compounds means that more drugs can be advanced through clinical trials and better treatments will be possible in the near future. The success of computer-based approaches (molecular docking, genetic algorithms) provides now a number of tools that can be combined to produce high performance/high speed selection of suitable compounds for further experimental testing and functional validation. Recently, we have developed an automatic pipeline, VSPipe (Alvarez-Carretero 2018) for quick screening of compound libraries that enables rapid identification of inhibitor leads for drug discovery. Now, we want to expand this tool by incorporating clustering, QSAR and pharmacophore models to enable high-throughput selection of compounds with favourable ADME properties, reduced toxicities and to generate scaffold diversity for drug design and synthesis.

This is an exciting new approach to develop novel effective therapies to fight TB and other infectious diseases, exploiting new mechanisms based on well-validated virulence factors. The project will involve a multidisciplinary approach with computational and structure-based drug design, medicinal chemistry and organic synthesis, together with biochemical and imaging technologies. The collaborative nature of the project is a unique opportunity to engage in real translational research, designing new drugs, and with the benefits of an interdisciplinary working environment

Entry Requirements:
Applications are invited from UK/EU nationals only. Applicants must have obtained, or be about to obtain, at least an upper second class honours degree (or equivalent) in a relevant subject.

For information on how to apply for this project, please visit the Faculty of Biology, Medicine and Health Doctoral Academy website (

Funding Notes

EPSRC DTP studentship with funding for a duration of 3.5 years to commence in September 2020. The studentship covers UK/EU tuition fees and an annual minimum stipend £15,285 per annum. Due to funding restrictions, the studentship is open to UK and EU nationals with 3 years residency in the UK.

As an equal opportunities institution we welcome applicants from all sections of the community regardless of gender, ethnicity, disability, sexual orientation and transgender status. All appointments are made on merit.

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