- Python == 3.8
- PyTorch == 2.0
- scikit-learn == 1.2.2
- pandas == 2.0.2
- numpy == 1.23.5
- RDKit == 2023.03.1
- network == 2.8.4
- PyG == 2.3.1
- Install pytorch_geometric following instruction at https://github.com/rusty1s/pytorch_geometric
The HLM dataset and External dataset were adopted from [1].
Part of the code was adopted and revised from [2],[3] and [4].
[1] Li, L. et al. (2022). In Silico Prediction of Human and Rat Liver Microsomal Stability via Machine Learning Methods. Chemical Research in Toxicology 35(9), 1614–1624.
[2] Nguyen, T., et al.(2021). GraphDTA: predicting drug–target binding affinity with graph neural networks. Bioinformatics 37(8), 1140-1147.
[3] Mastropietro, A.et al. (2022). EdgeSHAPer: Bond-centric Shapley value-based explanation method for graph neural networks. Iscience, 25(10), 105043.
[4] You, Y., et al. (2020). Graph contrastive learning with augmentations. Advances in neural information processing systems 33, 5812–5823.