Prediction of protein-ligand binding affinity via deep learning models.

ABSTRACT

Accurately predicting the binding affinity between proteins and ligands is crucial in drug screening and optimization, but it is still a challenge in computer-aided drug design. The recent success of AlphaFold2 in predicting protein structures has brought new hope for deep learning (DL) models to accurately predict protein-ligand binding affinity. However, the current DL models still face limitations due to the low-quality database, inaccurate input representation and inappropriate model architecture. In this work, we review the computational methods, specifically DL-based models, used to predict protein-ligand binding affinity. We start with a brief introduction to protein-ligand binding affinity and the traditional computational methods used to calculate them. We then introduce the basic principles of DL models for predicting protein-ligand binding affinity. Next, we review the commonly used databases, input representations and DL models in this field. Finally, we discuss the potential challenges and future work in accurately predicting protein-ligand binding affinity via DL models.