PDB files of pteridine docking results in hDHFR with explicit conserved structural 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 hDHFR receptor based on PDB-ID 1u72 with explicit conserved structural 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.

本数据集包含以 ZIP 归档格式存储的参考结果，以及所有设计的中性及 N1-质子化变体的多模型 PDB 文件，按照基于 PDB-ID 1u72 的 hDHFR 受体通过 Glide 接合评分排序。采用 Schrödinger Glide（Schrödinger, LLC, 纽约州纽约市，Schrödinger 发布 2015-4，2015，Glide v6.9）进行刚体 XP 接合获得的接合结果。有关更详细的说明和命名规范，请参阅 README 文件。