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Supplementary files for the FlexAID paper

Pipeline displaying the preparation of Astex molecules: processing_astex.pdf

Pipeline displaying the preparation of HAP2 molecules: processing_hap2.pdf


Cleaned and prepared Astex dataset used for benchmarking: astex_clean.tar.gz

Cleaned and prepared HAP2 dataset used for benchmarking: hap2_clean.tar.gz


File containing the list of critical side-chains for Astex holo/apo pairs: astex_critical_sidechains.lst
Note: Absent pairs do not have critical side-chains

File containing the list of critical residues for Apo forms of the HAP2 dataset: hap2_critical_residues.lst


File containing the origin and size of boxes in the Astex native set: vina_box.lst
Note: Boxes were expanded by 10A in each dimension when docking with Vina

File containing the origin and size of boxes in the HAP2 native set: hap2_box.lst
Note: Boxes were expanded by 10A in each dimension when docking with Vina


File containing the list of PDBs used in each scenario for Astex and HAP2: pdb_entries.lst