Boltz2 no-MSA vs MSA structure comparison
Interactive pages for the OpenADMET PXR Structure challenge ligands.
Twenty-five models for each of the 184 structure challenge ligands were generated using Boltz2.
- with default ColabFold-generated MSA
- with no MSA (MSA: empty)
no-MSA and MSA are shown consistently across pages.
Top-score structure overlays
Per-ligand overlay of no-MSA top1 and MSA top1 structures. Top1 is defined as best protein-ligand iPTM score from the 25 structures
ProLIF fingerprint ensembles
ProLIF fingerprints were generated for all ligands and poses. The fingerprint ensembles are compared to see if ensembles overlap.