Hi, I understand that the leaderboard will only be released after Step 2. I was wondering if you could kindly clarify how the results from Step 1 and Step 2 will be evaluated. Specifically, will the two steps be weighted separately in the final evaluation, or will the assessment be based solely on the best combined results from both steps? Thank you in advance for the clarification!

Created by Xue (Sherry) Zong SherryZ
I think it would be better to submit at least a brief write-up for step 1, thanks
Thanks for the clarification @jeriscience. Another question, is the write-up mandatory for Step 1 or only after Step2?
A chemical scaffold refers to the core structural framework of a molecule or a group of molecules. It's essentially the "skeleton" upon which side chains or R groups are attached. Scaffolds are crucial in medicinal chemistry and drug discovery for understanding structure-activity relationships (SAR) and identifying key structural features for biological activity
@jeriscience can you kindly elaborate this? "with at least three different chemical scaffolds."
No information on the total number of clusters is given, clustering was performed only on positives. Good luck!
If I understood correctly, the main evaluation metric is the number of distinct clusters correctly predicted as positives. These clusters were obtained using agglomerative clustering with ECFP4 and 0.32 distance threshold + visual inspection. Do we have the information on the total number of positive clusters/chemotypes which will be used to evaluate the diversity of submissions? Was the clustering performed on the entire test set? Or only the positives?
Hi, As stated [here (green window)](https://www.synapse.org/Synapse:syn65660836/wiki/632260)]: _The top 5 teams from Step #1 and the top 20-25 teams from Step #2 (total is 25 teams) will be invited to advance to Step #3 if they predicted in their top 200 molecules (Step #1) or their top 50 molecules (Step #2) true positives with at least three different chemical scaffolds._ Sorry if it was not obvious.

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