Preliminary validation of WCG results are very promising.
Background
OpenPandemics - COVID-19 was created to help accelerate the search for new candidates for the design of COVID-19 antiviral drugs. The project goal is to identify small molecules that bind to SARS-CoV-2 proteins by means of computational simulation. The most promising molecules are selected to be tested in laboratories of the collaborators of the OPN1 team. Molecules with confirmed experimental activity will constitute the starting point for the development of potential drugs.
Currently, there are two small molecules that have been tested in humans for treating COVID-19 showing good results: molupiravir and ritonavir. The insurgence of drug resistance to existent antivirals, as it has been happening with HIV, can be addressed with multiple, diverse antivirals. For that, the availability of multiple alternatives for the design of different antivirals will be crucial for overcoming resistance and address the challenges that new SARS-CoV2 variants may present.
Preliminary results are exciting
As you know from previous updates, the data volunteers have provided the OPN1 team with have led to the purchase and testing of just over 350 molecules against 3 distinct protein targets. And the results they're getting from collaborating labs have been fantastic, the team has about half a dozen tentatively active compounds against each target they've pursued.
Once validated, these tentative positive results decrease the OPN1 team demand for computational resources (at least in the short term) but increase the wet lab work. Again, these results have to be validated, and additional characterization is required. However, as this followup work is completed the cycle will wrap back around: the design of future simulations will be optimized by leveraging the information gathered so far to hone in on what works and expand the set of active molecules.
The goals are to improve other properties, explore the diversity of the chemical space with activity, and characterize the important interactions more completely.
Current status of work units
CPU
- Available for download: 1,703 batches
- 28-day average of 225 batches per day
- Estimated backlog: 7.6 days
GPU
- Available for download: 1,658 batches
- 28-day average of 965 batches per day
- Estimated backlog: 2.1 days
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