COVID Moonshot GPU (OPENMM_22) projects 13420-1 to FAH

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COVID Moonshot GPU (OPENMM_22) projects 13420-1 to FAH

Postby JohnChodera » Sun Jul 26, 2020 7:06 am

After extensive testing, we're rolling out the first of many short several-day sprints of relative alchemical binding free energy calculations to prioritize compounds that can be quickly made by our synthetic partners for synthesis.

This set of compounds builds on the 3-aminopyridine-like series (https://covid.postera.ai/covid/activity_data) are examines a series of compounds that can be made by enumerating primary amines that we hope will extend into the P3 pocket of the SARS-CoV-2 main viral protease. We'll post more information about these sprints in a blog post over the next day or two, and hope to also be able to show how far we are in completing the calculations with a progress bar on the Folding@home (http://foldingathome.org) and COVID Moonshot (http://covid.postera.ai/covid) pages. We hope to get each of these sprints completed in ~48 hours after we generate these proposed molecules after new data arrives so we can order compounds from our synthetic partners right away.

For those of you who want to learn more about the COVID Moonshot, be sure to check out:

~ John Chodera // MSKCC
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