SubCDR

Source code and data for "A subcomponent-guided deep learning method for interpretable cancer drug response prediction"

Requirements

• Python >= 3.7
• PyTorch >= 1.5
• PyTorch Geometry >= 1.6
• hickle >= 3.4
• DeepChem >= 2.4
• RDkit >= 2020.09

Usage

• python main_cv.py \<parameters> #---Regression task with 5-fold CV
• python main_independent.py \<parameters> #---Independent testing with 9(traing):1(testing) split of the dataset
• python main_classify.py \<parameters> #---Binary classification task with IC50 values