Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks
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Data related to publication: Heider et al.: Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks. The files include: 1) Output conformations of the QM Tautomer & Conformation Predictor of Maestro (Schrödinger, LLC, New York, NY, 2018) of the compounds 2, 15, 16, 17, 18, 19, 20, 21, 24, 41, 42, 43, 44, 51 and 52 (.mae and .sdf files). 2) Movies of the MD simulations of compounds 15, 36, 37, 38, 41, 52 (.mpg files). 3) Raw trajectory files of the Desmond MD simulations of the compounds 15, 36, 37, 38, 41, 52 (out.cms and the full trj files) <br>
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2019-04-15
