title: Discovery and Evaluation of Enantiopure 9H-pyrimido[4,5-b]indoles as Nanomolar GSK-3β Inhibitors with Improved Metabolic Stability
author: Andreev, Stanislav
description: 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)