Usage

Environment Configuration

conda create -n motifattnnet python=3.8
conda activate motifattnnet
pip install -r requirements.txt

Training

Run run_cmax_dose_random.sh and run_cmax_dose_scaffold.sh, save the metric results, and store the models in the ./result/Cmax/ directory for different seed values.

Run run_ppb_random.sh and run_ppb_scaffold.sh, save the metric results, and store the models in the ./result/PPB/ directory for different seed values.

Predict

Run predict_drugs_dose.py to obtain the PPB, Cmax, and Cmax,free values of the compounds.