On the rise of AI technologies in virtual screening

We provide the raw data to reproduce results presented in our manuscript "On the rise of AI technologies in virtual screening" submitted to JCIM. The data include:

• The raw data required to reproduce ligand classification by Boltz-2 in the ULVSH dataset (TXT)
• Structural models by Boltz-2 for all protein-ligand complexes in the ULVSH dataset (pymol sessions)
• The docking hit lists from the LSD dataset analyzed in this work. These lists were produced by extracting the top-1000 post-docking hits per target and mixing them with all experimentally confirmed actives including those that were ranked lower by docking (CSV)