Published April 14, 2019
| Version 1.0.0
Dataset
Open
Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks
Creators
- 1. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.
- 2. Department of Internal Medicine VIII, University Hospital Tübingen, Otfried-Müller-Strasse 14, 72076 Tübingen, Germany; School of Pharmacy, University of Eastern Finland, P.O.BOX 1627, 70211 Kuopio, Finland.
- 3. Department for Life Quality Studies, Alma Mater Studiorum-University of Bologna, Corso D'Augusto, 237, 47921 Rimini, Italy.
- 4. Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmaceutical Sciences, Eberhard Karls Universität Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.; Department of Pharmaceutical/Medicinal Chemistry II, Institute of Pharmacy, University of Regensburg, Universitätsstraße 31, 93053 Regensburg, Germany.
Description
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)
Files
MD_traj_Cmpd15.zip
Files
(7.1 GB)
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