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Jupyter notebook and tabular data files to support the publication "Combined In vitro and In silico Workflow to Deliver Robust, Transparent, and Contextually Rigorous Models of Bioactivity" (Charest et al. 2025)

doi.org/10.1021/acs.jcim.5c00713

MIT license

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Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
.gitignore		.gitignore
AssayKey.csv		AssayKey.csv
LICENSE		LICENSE
PFAS8a7v3.csv		PFAS8a7v3.csv
README.md		README.md
TTR-qaqc-annotations.csv		TTR-qaqc-annotations.csv
X.csv		X.csv
X_test.csv		X_test.csv
X_train.csv		X_train.csv
adversarial_analysis.csv		adversarial_analysis.csv
bad_qsar_QSAR-ready_smi_PadelDesc.csv		bad_qsar_QSAR-ready_smi_PadelDesc.csv
greater_than_t4.csv		greater_than_t4.csv
hTTR_dat_all.csv		hTTR_dat_all.csv
ph3-list_PadelDesc.csv		ph3-list_PadelDesc.csv
ph3-list_predictions.csv		ph3-list_predictions.csv
qsar_ready_PadelDesc.csv		qsar_ready_PadelDesc.csv
requirements.txt		requirements.txt
single_conc.csv		single_conc.csv
ttr_binding_analysis.ipynb		ttr_binding_analysis.ipynb
y.csv		y.csv
y_test.csv		y_test.csv
y_test_pred.csv		y_test_pred.csv
y_train.csv		y_train.csv