I can see that around 6000+ ideas were generated and contributed towards the open science. initial hits were selected based on diversity and synthetic feasibility. How about sharing the akk ideas with entire group (either in docking poses or 2D); so that all teams can review again and rank the best ideas based on their experience/expertise; every one can pick/rank top 100/500 ideas; to make sure we will not miss any good ideas (potential drug candidates?). We can pick common hits (cherry picked by most of them) for next phase of synthesis and screening. Hope it make sense. Just a thought!!
Hi @SuneelBVS, good idea. I’ll have a whole csv file with all of the submissions ready by tonight (PST time). It would be great if a lot of groups were to look over them!
Awesome @mc-robinson. Lets make a single format (.CSV with pre-defined fields); so that every one can follow the same format. How about CSV file of your suggestions with ID, Smiles, Docking Score, Ranking as mandatory fields; remaining fields are options (like, drug-like, pharmacophore fit value, VS score, or ML model ranking, or something). Hope it make sense.
Thank you @mc-robinson for the sharing the details. I have started working on it and will share the preliminary update by EOD. I did some analysis about list of starting points, and their consideration for ideas - resulting some interesting insights!