Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks

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 &amp; Conformation Predictor of Maestro (Schrödinger, LLC, New York, NY, 2018) of the compounds <strong>1</strong>, <strong>3a</strong>, <strong>3b</strong>, <strong>3c</strong>, <strong>3d</strong>, <strong>3e</strong>, <strong>3f</strong>, <strong>3g</strong>, <strong>3h</strong>, <strong>3j</strong>, <strong>3k</strong>, <strong>3l</strong>, <strong>3m</strong>, <strong>6f</strong> and <strong>6g</strong> [.mae and .sdf files]. 2) Movies of the MD simulations of compounds <strong>3a</strong>, <strong>3j</strong>, <strong>4a</strong>, <strong>4b</strong>, <strong>6b</strong>, <strong>6g</strong> (6GN1) and movies (*_2) of <strong>3a</strong>, <strong>3j</strong>, <strong>6b</strong>, <strong>6g</strong> (4PTC) [.mpg files] . 3) Raw Desmond trajectory files of the MD simulations of the compounds <strong>3a</strong>, <strong>3j</strong>, <strong>4a</strong>, <strong>4b</strong>, <strong>6b</strong>, <strong>6g</strong> [out.cms and the full trj files]. <br>