Background Accurate prediction of protein–ligand binding affinity is important for lowering
the overall cost of drug discovery in structure-based drug design. For accurate predictions …

Motivation Accurate and rapid prediction of protein–ligand binding affinity is a great
challenge currently encountered in drug discovery. Recent advances have manifested a …

Accurate prediction of the binding affinity of a protein-ligand complex is essential for efficient
and successful rational drug design. Therefore, many binding affinity prediction methods …

Biomolecular recognition between ligand and protein plays an essential role in drug
discovery and development. However, it is extremely time and resource consuming to …

The rapid and accurate in silico prediction of protein-ligand binding free energies or binding
affinities has the potential to transform drug discovery. In recent years, there has been a …

Evaluating the protein–ligand binding affinity is a substantial part of the computer-aided drug
discovery process. Most of the proposed computational methods predict protein–ligand …

Deep learning methods, which can predict the binding affinity of a drug–target protein
interaction, reduce the time and cost of drug discovery. In this study, we propose a novel …

The prediction of binding affinities between target proteins and small molecule drugs is
essential for speeding up the drug research and design process. To attain precise and …

Motivation The capability to predict the potential drug binding affinity against a protein target
has always been a fundamental challenge in silico drug discovery. The traditional …

Computational drug discovery provides an efficient tool for helping large-scale lead
molecule screening. One of the major tasks of lead discovery is identifying molecules with …