For those following the @prof-ajay-jain.bsky.social /Cleaves/ @wpwalters.bsky.social preprint re: DiffDock @gcorso.bsky.social
I have read some of the back-&-forth between the author groups
As a practitioner in the field for > 20 yrs (academic side), here is my take: 🧵
I have read some of the back-&-forth between the author groups
As a practitioner in the field for > 20 yrs (academic side), here is my take: 🧵
Reposted from
Rommie Amaro
@dereklowe.bsky.social honing in on the same bottom line message from @wpwalters.bsky.social @prof-ajay-jain.bsky.social
it's so true and hits so hard:
it's so true and hits so hard:
Comments
From ~2014-2020, ..
If you don't already know about D3R, I hope you learn about it if you do **anything at all** related to CADD
https://drugdesigndata.org
D3R & it's predecessor CSAR (run by Heather Carlson) was a...
The goal was to assess methods on even footing:
on never-before-seen blinded high quality CADD datasets
Leading this project was one of the hardest things ...
My own take is **A HIGH BAR IS A GOOD THING**
Someone has to be the arbiter of quality & far too often methods...
For good or for bad, in the end, BLINDED COMMUNITY CHALLENGES are the only fair way to assess methods
Meaning: the proof is in the pudding. The methods who want to be taken seriously should ...
I hope that DiffDock & all the new methods coming out now, claiming amazingness (& let's be fair DiffDock is just one of many) do this at the earliest opportunity
CADD is a complex business, where MANY steps in the process can affect the results