Discovery and Evaluation of Enantiopure 9H-pyrimido[4,5-b]indoles as Nanomolar GSK-3β Inhibitors with Improved Metabolic Stability

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