D-CyPre: A Software Tool for Accurately Predicting the Site of Metabolism of Human Cytochrome P450 Metabolism
D-CyPre is a convenient software developed based on D-CyPre model, and Train contains all the source code in the research process.
The data set is comes from CyProduct: A Software Tool for Accurately Predicting the Byproducts of Human Cytochrome P450 Metabolism.
doi: https://doi.org/10.1021/acs.jcim.1c00144
Requirements (Source Code):
numpy==1.22.0
scikit-learn==1.1.1
pandas==1.4.2
torch==1.11.0+cu113
rdkit==2021.09.2
tqdm==4.64.0
pillow==9.0.0
xgboost==1.5.2
- D-CyPre.zip is a convenient software. Please see the Supporting Information for specific usage methods.
- Train contains the code for all the works.
2.1 original: Contains code for original D-CyPre.
2.1.1 train: Contains code for training the final model.
2.1.2 val: Contains code for tuning the parameters of XGBOOST.
2.2 hasMolecule: Contains code for D-CyPre (including molecular features calculated by D-MPNN).
2.2.1 train: Contains code for training the final model.
2.2.2 val: Contains code for tuning the parameters of XGBOOST.
Note: The parameters of all XGBOOST in this study are available in the Supporting.
Note: D-CyPre supports the analysis of CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1 and CYP3A4. And the password for the compressed package is 67520.
