OpenBind

openbind.bsky.social

15 October 2026 07:31

The #OpenBind Blind Challenge is now LIVE! Can your model predict ligand binding poses for 414 compounds against the Zika virus NS2B-NS3 protease? Join the challenge, submit predictions and see how your method performs. https://loom.ly/1aQdU3U #AIforScience #DrugDiscovery #OpenBind

Reciprocal Space Station

rs-station.bsky.social

04 September 2026 18:22

5/5 So rather than asking whether a dataset “contains an ensemble,” we suggest thinking in terms of a new research frontier: ** ensemble resolution ** Specifically, what differences between distributions can your data distinguish? What do you think? Let us know!

Reciprocal Space Station

rs-station.bsky.social

04 September 2026 18:21

4/5 Then comes processing. Cryo-EM preserves molecule-to-molecule variation, but filtering, alignment, classification, and reconstruction can remove or compress that information. Crucially, a reconstruction can gain spatial resolution while losing ensemble information.

Reciprocal Space Station

rs-station.bsky.social

04 September 2026 18:21

3/5 Single-particle measurements preserve variation more directly. But neither case gives you the ensemble for free. Averaged data constrain only certain features of the distribution. In single-particle, noise, nuisance variables, and finite sampling interfere.

Reciprocal Space Station

rs-station.bsky.social

04 September 2026 18:21

2/5 Different experiments encode the distributions in very different ways. An averaged measurement like X-ray diffraction can still contain a distribution: averaging observables is not the same as averaging structures.