Virus Watch: An AI-based SARS-CoV-2 affinity prediction

About Virus Watch:

We as Innophore are proud to have teamed up with Amazon Web Services (AWS). The global DDI (Diagnostic Development Initiative) program, which supports SARS-CoV-2 projects worldwide, will provide us with computing power through AWS sevices to develop and handle predictions of upcoming SARS-CoV-2 variants based on structure and model information with our CatalophoreTM point-cloud technology. This is intended to support diagnostics and drug development by predicting potentially dangerous or possible new infectious variants, thereby providing some confidence in dealing with new variants of the pathogen.

What we can find out on a structural bioinformatics level

Serine 477 plays a crucial role in the interaction of the SARS-CoV-2 spike protein with the human receptor ACE2.

Singh, A., Steinkellner, G., Köchl, K., Gruber. K., Gruber. C.C. Sci Rep 11, 4320 (2021).

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Responding to the ongoing epidemic COVID-19 coronavirus outbreak, the FASTCURE consortium aims to rapidly identify, collect and verify chemical compounds and methods suitable for inhibiting SARS-CoV-2 (formerly known as 2019-nCoV) Mpro protease as a primary target.
Worldwide leading institutions active in bioinformatics, drug-screening, and design supported by major European HPC facilities will be redundantly cross-linked with high-throughput experimental in-vitro and in-vivo validation methods comprising cell culture compound screening, X-ray, and NMR complex determination to continuously evaluate potential compounds.

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