CCDC Research on COVID-19 - 9th April update

Since my last article almost 2 weeks ago progress has been made on several projects, so I wanted to provide a quick update.

CCDC Research Projects on COVID-19

At the CCDC we are working on several projects to support global COVID-19 efforts.

We are tracking any small molecule drugs of interest in the literature, and making these freely available via our website – for example view the Remdesivir structure here. For more information see our recent articles on Molecules of Interest and CSD structures in the Elsevier Collection.

As well as supporting our users across academia and industry, our own scientists are investigating the main COVID-19 protease using our software packages. We are trying to understand the nature of the binding site, and the challenges it presents in terms of its plasticity.

 

CCDC Collaborations on COVID-19

We are collaborating with several groups around the world, in particular Bobby Glen at the University of Cambridge and Holly Foster and Richard Foster at the University of Leeds, with whom we are exploring covalent and non-covalent docking of a high number of potential candidates to see how well they mimic the fragments bound to the target established at the Diamond light source. This is part of the PostEra Moonshot project, a crowd-sourced and funded project to design, synthesize and test potential drugs, recently discussed in the Financial Times.

Using the HPC resources kindly donated by the University of Cambridge High Performance Computing Centre we can explore many possible enumerable compounds: we note, of course, the challenges that such data presents. Getting poses is one thing, ranking them is another.

This effort is using our software GOLD for high-throughput docking analyses of the compounds. We hope the project will help in the long term fight against SARS-like diseases and also will help us to streamline and optimise how we users could use massive docking studies in future.

 

Read more, or join us

You can read more about our work, and find commentary on other COVID-19 research from our team here.

Contact us at hello@ccdc.cam.ac.uk if you have ideas on how we can further support worldwide efforts.