Machine Learning for Sequence and Structure-Based Protein–Ligand Interaction Prediction

Developing new drugs is too expensive and time -consuming. Accurately predicting the interaction between drugs and targets will likely change how the drug is discovered. Machine learning-based protein–ligand interaction prediction has demonstrated significant potential. In this paper, computational methods, focusing on sequence and structure to study protein–ligand interactions, are examined. Therefore, this paper starts by presenting an overview of the data sets applied in this area, as well as the various approaches applied for representing proteins and ligands. Then, sequence-based and structure-based classification criteria are subsequently utilized to categorize and summarize both the classical machine learning models and deep learning models employed in protein–ligand interaction studies. Moreover, the evaluation methods and interpretability of these models are proposed. Furthermore, delving into the diverse applications of protein–ligand interaction models in drug research is presented. Lastly, the current challenges and future directions in this field are addressed.