The codes and files used in the master thesis, "COMPUTATIONAL CHARACTERIZATION OF LIGAND SPECIFICITY AND PROMISCUITY OF STAPHYLOCOCCUS AUREUS NORA EFFLUX PUMP".

The appendices given in the thesis document are in the Appendices folder.

The codes are in the "Investigation_of_the_Ligand_Binding_Characteristics_of_Staphylococcus_aureus_NorA_Efflux_Pump_Esra_Büşra_Işık" python file.

You can access the codes and all the files mentioned can be generated using the codes.

Thanks!

Name		Name	Last commit message	Last commit date
Appendices		Appendices
Protein		Protein
Substrates		Substrates
Colab_Protein_Ligand_prepare_for_docking.ipynb		Colab_Protein_Ligand_prepare_for_docking.ipynb
Investigation_of_the_Ligand_Binding_Characteristics_of_Staphylococcus_aureus_NorA_Efflux_Pump_Esra_Büşra_Işık.ipynb		Investigation_of_the_Ligand_Binding_Characteristics_of_Staphylococcus_aureus_NorA_Efflux_Pump_Esra_Büşra_Işık.ipynb
LICENSE		LICENSE
Ligands.zip		Ligands.zip
New_Conformations.zip		New_Conformations.zip
README.md		README.md
Unique_Chembl.csv		Unique_Chembl.csv
cleaning_inhibitors.R		cleaning_inhibitors.R
coordinates.xlsx		coordinates.xlsx
inhibitors_from_chembl.csv		inhibitors_from_chembl.csv

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