COVID Project Methodology

Please note: This is a living document and is very much subject to change as we learn more about the submissions.

COMPOUND SELECTION

How will we select compounds to synthesize and test? Our criteria is purely pragmatic. The community has put a lot of effort into explaining their design rationale and discussing them on the forum. Our aim is to develop a therapeutic as quickly as possible. As such, we want to make as many different ideas as possible, as quickly as possible. Our goal is to synthesize and assay 150 compounds in Wave 1, with more waves to follow. Our aim for Wave 1 is prioritizing:

  • Synthetic speed : We need compounds quickly, so we will prioritize compounds that can rapidly be synthesized. We will use machine learning algorithms to design synthetic schemes with uncertainty estimates. The algorithm has Enamine’s building blocks in mind. We will prioritize compounds that can be made within 2 weeks.
  • Diversity: We are looking for a diverse set of scaffolds we and others can follow up on in parallel to have more opportunities to deliver a therapy quickly. If step 1 yields more than 150 compounds, we will pick the top 150 in a way that ensures chemical diversity.
  • Community input: If we and others are particularly impressed by a design or the rigor of a design methodology, we may prioritize those compounds despite more difficult syntheses.

Note that this is NOT a cutoff - we will continuously make compounds in waves. Keep the submissions coming!

Proposed tests at EnamineTesting list 1st April.pdf (330.6 KB)

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