Dataset for identification of peptidomimetics and FDA approved drugs binding to novel allosteric pocket of the IRE1 RNase domain.
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资源简介：
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
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Zenodo创建时间：
2020-09-30
