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 with explicit conserved structural 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.
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Created: 22nd Sep 2020 at 13:40
Last updated: 16th Jul 2021 at 10:06
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Version 2 (latest) Created 16th Jul 2021 at 10:06 by Ina Poehner
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Version 1 (earliest) Created 22nd Sep 2020 at 13:40 by Ina Poehner
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