Prediction of ligand binding sites using improved blind docking method with a Machine Learning-Based scoring function

The identification of the ligand binding sites (LBS) in proteins is of great significance for the elucidation of protein structure and function. Different methods have been published to predict protein–ligand binding sites efficiently. However, most of the current prediction methods only focus on the characteristics of proteins without considering the interactions between proteins and their different ligands, which often leads to frustrating results when the structure or function of the protein is complex or diverse. Therefore, an improved blind docking method with a machine learning-based scoring function is proposed in this paper for the LBS prediction. The blind docking method is used to search binding pockets and an artificial neural network is constructed to analyze binding features, which makes the proposed method possible to distinguish true binding sites from other possible pockets. Two cases of LBS prediction are presented to show the excellent performance of the proposed method. This paper aims to provide new ideas for the prediction of interactions between proteins and small molecules, which can further guide the research of structure-based drug discovery.