This repository is to provide the dataset and code to the article 'Unravelling structural alerts in marketed drugs for improving adverse outcome pathway framework of drug-induced QT prolongation'. Please note that this code is ONLY provided for academic use.
file list:
1.ModelBuilding.py : The code for model building with four methods.
2.freq_analysis.py : The code for method comparison.
3.shap_.py : The code for feature selection using SHAP.
4.svm_10Building.py : The code for svm model based on filtered features.
5.recall_line.py : The code for comparing the results of two SVM models based on an external test set before and after feature selection.
folder list:
1.Data : The data we used in model building.
Note：
1.The code for ModelBuilding.py yield some result files neventually. These files need to be further analyzed using freq_analysis.py .
2.Data ,code need to be placed under the same path.
Python model requirement:
1.xgboost
2.sklearn
3.pandas
4.numpy
5.joblib
6.seaborn
7.matplotlib
8.shap