PDB files of pteridine docking results in TbDHFR 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 TbDHFR receptor based on PDB-ID 3rg9 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.

包含参考结果以及所有中性形式和N1-质子化变体的设计类群蕨类化合物，以基于PDB-ID 3rg9的TbDHFR受体的Glide对接评分排序的多模型PDB文件形式存储的压缩存档。通过使用Schrödinger Glide（Schrödinger, LLC，纽约州纽约市，Schrödinger发布2015-4版本，2015年，Glide v6.9）进行的刚体XP对接获得对接结果。更多细节和命名规范请参阅README文件。