GitHub - bbyun28/QSAR-DrugDiscovery-with-RDkit: ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model

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ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model

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Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
.ipynb_checkpoints		.ipynb_checkpoints
PaDEL-Descriptor		PaDEL-Descriptor
.DS_Store		.DS_Store
Part1_QSAR_Drug_Discovery.ipynb		Part1_QSAR_Drug_Discovery.ipynb
Part2_QSAR_Drug_Discovery.ipynb		Part2_QSAR_Drug_Discovery.ipynb
Part3_QSAR_Drug_Discovery.ipynb		Part3_QSAR_Drug_Discovery.ipynb
Part4_QSAR_Drug_Discovery.ipynb		Part4_QSAR_Drug_Discovery.ipynb
acetylcholinesetrase.zip		acetylcholinesetrase.zip
acetylcholinesterase_bioactivity_data_curated.csv		acetylcholinesterase_bioactivity_data_curated.csv
acetylcholinesterase_bioactivity_data_pIC50.csv		acetylcholinesterase_bioactivity_data_pIC50.csv
acetylcholinesterase_bioactivity_data_pIC50_pubchem_fp.csv		acetylcholinesterase_bioactivity_data_pIC50_pubchem_fp.csv
acetylcholinesterase_bioactivity_data_preprocessed.csv		acetylcholinesterase_bioactivity_data_preprocessed.csv
acetylcholinesterase_bioactivity_data_raw.csv		acetylcholinesterase_bioactivity_data_raw.csv
acetylcholinesterase_bioactivity_no_intermediates_pIC50.csv		acetylcholinesterase_bioactivity_no_intermediates_pIC50.csv
descriptors_output.csv		descriptors_output.csv
mannwhitneyu_LogP.csv		mannwhitneyu_LogP.csv
mannwhitneyu_MW.csv		mannwhitneyu_MW.csv
mannwhitneyu_NumHAcceptors.csv		mannwhitneyu_NumHAcceptors.csv
mannwhitneyu_NumHDonors.csv		mannwhitneyu_NumHDonors.csv
mannwhitneyu_pIC50.csv		mannwhitneyu_pIC50.csv
molecule.smi		molecule.smi
padel.sh		padel.sh
padel.zip		padel.zip
plot_LogP.pdf		plot_LogP.pdf
plot_MW.pdf		plot_MW.pdf
plot_MW_vs_LogP.pdf		plot_MW_vs_LogP.pdf
plot_NumHAcceptors.pdf		plot_NumHAcceptors.pdf
plot_NumHDonors.pdf		plot_NumHDonors.pdf
plot_bioactivity_class.pdf		plot_bioactivity_class.pdf
plot_ic50.pdf		plot_ic50.pdf
results.zip		results.zip