Virtual screening of SARS-Cov-2 Main protease fragment screening hits.
Presenting author: Tim Dudgeon
An X-ray structure based fragment screening program was set up at Diamond Light Source in the early days of the COVID-19 pandemic and has progressed rapidly (1). A number of covalent and non-covalent fragment hits were quickly identified. We have been performing virtual screening workflows of compounds derived from the non-covalent hits (2, 3) which has identified 10’s of thousands of potential compounds, far too many to purchase and test, and effective prioritisation of those candidates is a far from trivial process requiring predictions of potency, 3D visualisation, considerations of how tractable the compound is for follow up chemistry and possible ADMET liabilities that might surface downstream.
We welcome the involvement of the OpenTox community in providing insights into how ADMET predictions can be incorporated into this process at scale. Access to all virtual screening data is available.
- https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html
- https://covid19.galaxyproject.org/cheminformatics/
- https://elixir-europe.org/events/webinar-galaxy-elixir-covid19
