Research Interest

In Silico Target Design and Selection

The Computational Chemistry group within the CR-UK Centre for Cancer Therapeutics offers a wide range of scientific services to assist our medicinal chemists in drug discovery activities. In addition, we liaise closely with Dr Rob van Montfort and his Structure-Based Drug Design Team.

In the Computational Chemistry group, we apply cutting-edge in silico techniques to improve our understanding of how to design more effective small molecule therapies for oncology. In our role as computational chemists we impact on every aspect of medicinal chemistry endeavours within the Centre, from analyses in support of compound acquisition, through statistical and molecular modelling, to virtual screening. All our work is in close collaboration with medicinal chemistry and project teams.

Singleton and Compound Library Design

Working closely with the medicinal chemists in the Centre, we apply our computational methods to assist in exploring fully the current chemistry space of interest in a project. We are then able to provide recommendations on molecules that may be synthesised to maximise their impact on the project while at the same time providing valuable insights to direct the medicinal chemistry strategy.

Virtual Screening and Data Visualisation

Using a wide variety of tools and techniques we undertake virtual screening campaigns to provide relevant information about our on-going projects and assist in the prioritisation of molecules for synthesis and testing. According to the quality of data available regarding a therapeutic target we can apply a raft of methods including statistical learning, molecular docking, pharmacophore hypotheses, de novo design, and bioisosteric and scaffold replacement strategies. 

We combine our methods with powerful multivariate data analysis and visualisation techniques to provide alternative views of our information in efforts to uncover hidden relationships that otherwise would not be apparent.

Fragment-Based Hit Discovery

In close collaboration with Professor Julian Blagg, and Dr Rob van Montfort's Structure-Based Drug Design Team, we are exploring fragment space to design bespoke fragment-based screening libraries. This challenge involves defining desirable fragment properties and applying these criteria to ensuring we design and build libraries that are diverse and representative of fragment space relevant to our portfolio.