Experimental Protein-Ligand Affinity Data for CASP16 Pharmaceutical Ligand Challenge

This is the Supporting Information for the experimental data paper associated with the CASP16 pharmaceutical protein-ligand pose- and affinity-prediction challenge. The contents are summarized as follows. The paper's DOI will be added to this Zenodo record once it is available.

Roche: Semicolon-delimited files with ligand SMILES strings, PDB identifiers, IC50 data (μM) for chymase and ATX, and ligand pKa data, as well as IC50 for cathepsin G, which is similar to chymase but was not used as a CASP16 target.

Idorsia: Semicolon-delimited files with ligand SMILES strings and PDB identifiers for 3CL/Mpro targets. Table of X-ray data processing statistics (Table S1) and structure refinement statistics (Table S2).

The SI also includes an inventory of the SI files with data definitions.