Supplementary Files for Pore-Level QSAR on Aquaporins

These files include:1) the output files from PoreWalker tool used in the pore-level QSAR performed2) FASTA files with the sequences of the AQ(G)Ps analyzed3) Excel files with the AQ(G)Ps' pore z-coordinate and the per-residue Kyte–Doolittle hydrophobicity indexes and B-factor values4) an ad-hoc Python script prepared to perform LASSO regression, statistical and y-scrambling analyses5) Excel files with the non-corrected and the corrected water permeability datasets6) the PDB files with the AlphaFold models for the set of AQPs used for external validation7) the output files from PoreWalker tool for the set of AQPs used for external validation8) A PDF file with the overview and calculations performed accross external validation9) Excel files with the data of B-factor-derived pore descriptors for the selectivity filter region, the pore z-coordinate trimming and the entire protein10) the Supplementary Information Table S5 including the resolution, experimental conditions and other relevant information related to crystallization of the AQ(G)Ps modeled