PDB files of induced fit docking results for the reference pteridine MTX in hDHFR without water molecules

Zip-archive with induced fit docking results for methotrexate in its neutral and N1-protonated variant as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The hDHFR receptor was based on PDB-ID 1u72 without additional water molecules. Docking results were obtained by Induced Fit docking with Schrödinger Glide and Prime in the Induced Fit docking workflow (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Induced Fit Docking Protocol, Glide v6.9 and Prime v4.2). For details and naming conventions also refer to the README file.

包含甲氨蝶呤在中性及其N1-质子化变体作为单个配体-受体复合物的诱导契合对接结果的ZIP存档文件。文件按Glide对接得分进行排序。hDHFR受体基于PDB-ID 1u72构建，未添加额外的水分子。对接结果通过Schrödinger Glide和Prime在诱导契合对接工作流（Schrödinger, LLC，纽约州纽约市，Schrödinger Release 2015-4，2015，诱导契合对接方案，Glide v6.9和Prime v4.2）的诱导契合对接方法获得。有关详细信息和命名规范，请参阅README文件。