Multi-task Bioassay Pre-training for Protein-ligand Binding Affinity Prediction

Understand

Protein-ligand binding affinity (PLBA) prediction is the fundamental task in drug discovery.

• Recently, various deep learning-based models predict binding affinity by incorporating the three-dimensional structure of protein-ligand complexes as input and achieving astounding progress.
• However, due to the scarcity of high-quality training data, the generalization ability of current models is still limited.
• In addition, different bioassays use varying affinity measurement labels (i.e., IC50, Ki, Kd), and different experimental conditions inevitably introduce systematic noise, which poses a significant challenge to constructing high-precision affinity prediction models.