Dataset for identification of peptidomimetics and FDA approved drugs binding to novel allosteric pocket of the IRE1 RNase domain.

Input files, protein-peptide and ligand docking datasets, and simulation trajectories, compressed in "rar" format. All calculations performed using the Schrödinger 2020-2 / 2020-3 software (modules Glide, Phase, Desmond).  SI includes folders: 1- "Peptide" folder contains the best peptide "Docking" complexes and "Pharmacophore" models  2-"Quercitrin" folder contains the molecular "Docking", "MMGBSA" calculations, and "MD" simulation 3-"Pemetrexed" folder contains the molecular "Docking", "MMGBSA" calculations, and "MD" simulation