Hi,
It is not an issue with DiscoDock per se... my issue is with selecting the best tool for screening.
While DiffDock-L seems to be the best model, it is much slower than the DiffDock-S variants or FlexDock, which is problematic for screening large libraries. Which variants of Diffdock would be the best for screening a large library? Is Disco-Diffdock better than Diffdock-S+CB? From the average running time reported in the table with DiffDock-S+CB vs the table with Disco-Diffdock, it looks like DiffDock-S+CB would be much faster, is it the case?
Are you going to release FlexDock (https://openreview.net/pdf?id=TYta9svB0R)?
Best,
Christian
Hi,
It is not an issue with DiscoDock per se... my issue is with selecting the best tool for screening.
While DiffDock-L seems to be the best model, it is much slower than the DiffDock-S variants or FlexDock, which is problematic for screening large libraries. Which variants of Diffdock would be the best for screening a large library? Is Disco-Diffdock better than Diffdock-S+CB? From the average running time reported in the table with DiffDock-S+CB vs the table with Disco-Diffdock, it looks like DiffDock-S+CB would be much faster, is it the case?
Are you going to release FlexDock (https://openreview.net/pdf?id=TYta9svB0R)?
Best,
Christian