Accurate IC50 prediction of small molecules is crucial for advancing anticancer drug development, however, the effectiveness of deep learning methods for predicting IC50 values remains underexplored. Here, the authors benchmark five deep learning models against a mean-based baseline, revealing that while DeepCDR, DrugCell, and tCNN slightly outperform others, all models struggle with unseen compounds, underscoring the need for improved predictive accuracy.
- Udbhas Garai
- Aditya S. Pal
- Utpal Garain
