FROM THE TEAM:
Dear COVID Moonshot contributors,
A huge thank you again for the incredible outpouring of support you have all shown. The project has already far exceeded any expectations we originally had of what we might be able to achieve! Last Thursday we closed the second round of submissions and wanted to share some important updates with you…
We received a total of over 3500 submissions from 400 contributors across the two rounds. The summary of all submissions, duplicate designs, as well as other informative splits of the data can all be found in this post.
We have now sent the first 250 compounds to Enamine for synthesis – these form the ‘regular’ track as discussed here. These were selected almost completely based on synthetic feasibility and/or purchasability. About half of the compounds are contained in Enamine REAL space, while others were found with our technology to be easy 1-3 step syntheses from Enamine building blocks or readily purchasable compounds. Below you can view the full set of these compounds, along with the synthetic routes (for the custom compounds) that PostEra’s algorithms have generated. Within the route viewer there is the option to provide feedback/comments and we would most certainly appreciate your input to improve our process going forward.
The team is now selecting the ~15 compounds for the ‘fast’ track. These compounds will be selected as mentioned in the forum.
We are aware that synthetic accessibility is by no means a perfect selection criteria – and we are now working to select more complex compounds from the submissions. If this was an official benchmarking competition, or chemical A/B test, we would work better to define selection metrics – however given the pressing demand of the situation, this is a bit more like grading a literature paper than a math test. We are in a pandemic, and our goal is rapidly work towards an antiviral, so we need to get moving and have things made! However, given our desire to not lose out on all the extremely valuable input the community has given, we are now asking the following of you: Pick your 10 favorite molecule designs by other submitters. (Also, please comment on the designs along the way!).
We will then compile these results and look for those that show up multiple times. The web page is now randomised for each viewer to make sure there is no bias toward the ‘top of the page’ designs. Your picks can be based on rationale, quality of merge, your own docking results, etc… just please submit your opinions in the following way:
To submit your picks please reply to this post with a .csv file in the following format:
example_submission.csv (324 Bytes)