dhfr

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Here are 4 public repositories matching this topic...

jhkwin00 / DHFR-Redocking-Validation

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Receptor-frame validation of AutoDock Vina redocking poses across six DHFR structures.

bioinformatics reproducible-research computational-chemistry drug-discovery rdkit molecular-docking dhfr autodock-vina

Updated Sep 26, 2026
Python

aposfys / dhfr-campaign

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Property-matched decoys cut a DHFR screen's property-only AUC from 0.913 to 0.841 - not to 0.5. Matching reduces decoy bias without removing it.

benchmarking cheminformatics drug-discovery rdkit virtual-screening dhfr negative-controls decoy-bias

Updated Sep 29, 2026
Python

kzinovjev / sqm-am1-dhfr

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AM1 specific reaction parameters for DHFR catalyzed reaction in sqm (AmberTools18)

parameters amber ambertools sqm am1 dhfr

Updated Oct 1, 2018
Fortran

aposfys / protein-ligand-interaction-pymol

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Comparative protein-ligand interaction analysis of human DHFR antifolate complexes (1HFR/MOT vs 1KMV/LII) using Biopython KD-tree contact detection and PyMOL

bioinformatics structural-biology biopython pymol drug-design protein-ligand-interactions structural-bioinformatics dhfr

Updated Oct 10, 2026
Python

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