Changes between Version 2 and Version 3 of 2025-8-14

Timestamp:

Aug 14, 2025, 2:33:11 PM (4 months ago)

Author:

Tom Goddard

Comment:

--

2025-8-14

@@ -1 +1 @@
 = Attendees =
 
-Tom Goddard, Zach, Greg, Eric, Elaine, Tom Ferrin
+Tom Goddard, Zach, Greg, Elaine, Tom Ferrin
 
 August 14, 2025
@@ -12 +12 @@
 = Discussion Notes =
 
+* Boltz structure prediction in ChimeraX
+ - Demonstrated how to predict HIV protease dimer bound with a set of 50 ligands.
+ - Not yet in daily build.
+ - Benchmarks by others show ML ligand docking prediction is good for ligands and pockets that are similar to ones in training data (80% success), much worse if novel (20% success).
+ - Future Boltz plans include new features (templates, pocket specification, post-translational modifications...) and memory optimization to predict larger structures.
+
+* Animation examples
+ - Showed example animations from Nature and Science papers.
+ - Reviewed a list of problems in the example animations and tips to avoid them.
 
 = Action Items =