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Transition state analysis to guide drug discovery

Transition state analysis to guide drug discovery


BBSRC Follow-on Fund




Aston University


Professor Mark Wheatley, Dr John Simms and Professor David Poyner


1st April 2020 to 31st Oct 2021

Project objectives

When an activating drug enters the body it takes effect by binding to a target known as a receptor. The drug binding causes the receptor to change shape from an inactive to an active state, via a series of intermediates, which in turn triggers a cascade of messages inside cells known as a signalling pathway.

Current drug discovery approaches require intensive laboratory-based research to understand shape change and signalling to determine the effectiveness and specificity of new drugs. The process is costly, time-consuming and inefficient, with only 10% of new drugs passing this rigorous testing and being made available commercially.

In this project, Professor Wheatley and colleagues will exploit and develop further a new state-of-the-art computational model that makes it possible to predict how well a drug will bind to its receptor, how the receptor will change shape, and which signalling pathways it will activate.

Research impact

The current project will build on previous research to validate the technology with a broad range of different types of receptors. The ultimately aim is to enable commercial development of the computational model for use by pharmaceutical companies. The research has the potential to dramatically accelerate the drug discovery process, leading to impacts on human, animal, and plant health through the more rapid and efficient identification of new and effective therapeutic agents.

The project team will be supported by colleagues from the Enterprise and Innovation teams at Coventry and Aston Universities, who have expertise in the exploitation of Intellectual Property and commercialisation of research.

 Queen’s Award for Enterprise Logo
University of the year shortlisted
QS Five Star Rating 2023