PDB files of pteridine docking results in TbPTR1 without explicit water molecules.

Zip-archive with results for reference and all designed pteridines in their neutral and N1-protonated variant as multi-model PDB files, ordered as ranked by Glide docking scores, in the TbPTR1 receptor based on PDB-ID 2x9g without explicit water molecules. Docking results obtained by rigid-body XP docking with Schrödinger Glide (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Glide v6.9). For further details and naming conventions also refer to the README file.

本数据集包含一个压缩归档文件，其中收录了所有设计的中性及N1-质子化变体的蕨类化合物，并以多模型PDB文件的形式呈现，排序依据为Glide对接评分，基于PDB-ID 2x9g的TbPTR1受体，且未包含明确的水分子。对接结果是通过使用Schrödinger Glide (Schrödinger, LLC, 纽约，纽约，Schrödinger Release 2015-4, 2015, Glide v6.9)进行的刚体体素对接获得。关于更详细的说明和命名规范，请参阅README文件。