Skip to content

Commit

Permalink
Update changelog
Browse files Browse the repository at this point in the history
  • Loading branch information
amorehead committed Dec 12, 2024
1 parent c731a8d commit 2252abf
Showing 1 changed file with 1 addition and 0 deletions.
1 change: 1 addition & 0 deletions CHANGELOG.md
Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,7 @@

- Added new baseline methods
- Added new binding site-focused implementation of `complex_alignment.py` based on PyMOL's `align` command, which in many cases yields 3x better docking evaluation scores for baseline methods
- Added new script for analyzing baseline methods' protein conformational changes w.r.t. input (e.g., AlphaFold) protein structures and the corresponding reference (crystal) protein structures
- Introducing DockGen-E, a new version of the DockGen benchmark dataset featuring enhanced biomolecular context for docking and co-folding predictions - namely, now all DockGen complexes represent the first (biologically relevant) bioassembly of the corresponding PDB structure
- For the single-ligand datasets (i.e., Astex Diverse, PoseBusters Benchmark, and DockGen), now providing each baseline method with primary *and cofactor* ligand SMILES strings for prediction, to enhance the biomolecular context of these methods' predicted structures - as a result, for these single-ligand datasets, now the predicted ligand *most similar* to the primary ligand (in terms of both Tanimoto and structural similarity) is selected for scoring
- Updated Chai-1's inference code to commit `44375d5d4ea44c0b5b7204519e63f40b063e4a7c`
Expand Down

0 comments on commit 2252abf

Please sign in to comment.