Discovery and Evaluation of Enantiopure 9H-pyrimido[4,5-b]indoles as Nanomolar GSK-3β Inhibitors with Improved Metabolic Stability
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下载链接：
https://zenodo.org/record/3973295
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资源简介：
Dataset related to publication Andreev et al.: "Discovery and Evaluation of Enantiopure 9H-pyrimido[4,5-b]indoles as Nanomolar GSK-3β Inhibitors with Improved Metabolic Stability" Int. J. Mol. Sci. 2020, 21(21), 7823 https://doi.org/10.3390/ijms21217823
Containing:
a) Raw-trajectory files of 1 microsecond Desmond simulations of (R)-2 and (R)-28 (-out-cms and trj)
b) QM Conformer & Tautomer predictor tool derived conformations of compounds (S)-2; (R)-2 and (R)-28; (.mae) (10 lowest energy conformations in each file)
创建时间：
2020-10-22
