Dataset for identification of peptidomimetics and FDA approved drugs binding to novel allosteric pocket of the IRE1 RNase domain.
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下载链接：
https://zenodo.org/record/4050116
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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
创建时间：
2022-04-22
