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 <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>
本数据集关联的发表论文为Heider等人发表的《吡啶基咪唑类作为糖原合成激酶3β（GSK3β）抑制剂：互变异构通过水网络对化合物活性的影响》。数据集包含以下文件：1) 化合物1、3a、3b、3c、3d、3e、3f、3g、3h、3j、3k、3l、3m、6f及6g的构象输出文件，该文件由Maestro（Schrödinger有限责任公司，纽约州纽约市，2018年）的量子力学互变异构与构象预测器（QM Tautomer & Conformation Predictor）生成，格式为.mae和.sdf。2) 化合物3a、3j、4a、4b、6b、6g（蛋白质数据库PDB条目6GN1）的分子动力学（MD, Molecular Dynamics）模拟动画文件，以及化合物3a、3j、6b、6g（PDB条目4PTC）的补充动画文件（命名格式为*_2），格式均为.mpg。3) 化合物3a、3j、4a、4b、6b、6g的分子动力学模拟原始Desmond轨迹文件，涵盖out.cms及完整轨迹文件。
