Two related questions:
1.Would it be possible to allow for upload of other file formats than .pdb?
Now I had to link docking poses through my own google drive.
2. Could this file than be used to define the ideas, rather than adding the smiles one by one. (perhaps limit the ideas to the first 50 or so)
Hi, thanks for the questions!
So currently it is just set to PDB uploads, mostly for security in that we don’t want anything uploaded that does not include a .pdb extension. I can look into changing that, but unfortunately this may not be done for a few days. For now, perhaps the best solution is to post a shareable google drive link in the comments of your submission.
So we went back and forth on this, the main issue is that if we allow bulk entry then we just open up the possibility of bulk submission from generative ML model output. Ultimately, our goal is for rather targeted design of those compounds the designer thinks are most promising. Since we will not be synthesizing all of the submitted compounds, this helps us pair down the list.
For now, I’d say the best solution is to upload perhaps the <= ~20 most promising and then note in the comments the possible extensions. You can certainly mention those designs in the comments of your post! If you do that, I will still try to look at them and consider them for synthesis.
Thanks again for the questions, and feel free to push back if anything was unclear.