PDB files of pteridine docking results in hDHFR 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 hDHFR receptor based on PDB-ID 1u72 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，其中存储了用于参考的所有中性及N1-质子化变体的设计类蕨类化合物，以多模型PDB文件形式呈现，并按照Glide对接评分进行排序，基于PDB-ID 1u72的hDHFR受体，且未包含显式的水分子。对接结果是通过Schrödinger Glide（Schrödinger, LLC，纽约州纽约市，Schrödinger Release 2015-4，2015，Glide v6.9）进行的刚体XP对接获得。关于更详细的信息和命名规范，请参阅README文件。