GitHub - cyangNYU/Docking-Based-VS: Docking-Based VS

Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
AlphaFold		AlphaFold
Fasta		Fasta
MD_results		MD_results
chimera_view		chimera_view
dataset		dataset
pocket_analysis		pocket_analysis
screen		screen
structure_data		structure_data
1.1_Protein_structure_collection.ipynb		1.1_Protein_structure_collection.ipynb
2.1_Binding_site_detection.ipynb		2.1_Binding_site_detection.ipynb
3.1_Curate_dataset_from_ChEMBL__.ipynb		3.1_Curate_dataset_from_ChEMBL__.ipynb
3.2_Curate_dataset_from_PubChem__.ipynb		3.2_Curate_dataset_from_PubChem__.ipynb
3.3_Combine_curated_binders_(from PubChem and ChEMBL)_and_clustering.ipynb		3.3_Combine_curated_binders_(from PubChem and ChEMBL)_and_clustering.ipynb
3.4_Find_analogs_from_Zinc20_instock_dataset_and_screen_by_BBBP_prediction.ipynb		3.4_Find_analogs_from_Zinc20_instock_dataset_and_screen_by_BBBP_prediction.ipynb
4.1_Screen_by_LinF9_score.ipynb		4.1_Screen_by_LinF9_score.ipynb
4.2_Screening_by_pocket_info_and XGB_score.ipynb		4.2_Screening_by_pocket_info_and XGB_score.ipynb
4.3_Plot_RMSD_and_RMSF_to_analyze_post_MD_stability_of_protein-ligand_complex.ipynb		4.3_Plot_RMSD_and_RMSF_to_analyze_post_MD_stability_of_protein-ligand_complex.ipynb
README.md		README.md
chembl_uniprot_mapping.txt		chembl_uniprot_mapping.txt
command.txt		command.txt

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