Molecular docking has been widely employed as a fast and inexpensive technique in the
past decades, both in academic and industrial settings. Although this discipline has now had …

G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in
the human genome and are important therapeutic targets. During the last decade, the …

Molecular docking computationally predicts the conformation of a small molecule when
binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline …

In structure-based drug design, scoring functions are often employed to evaluate protein–
ligand interactions. A variety of scoring functions have been developed so far, and thus …

Drug discovery often relies on the successful prediction of protein-ligand binding affinity.
Recent advances have shown great promise in applying graph neural networks (GNNs) for …

Abstract COVID-19, caused by SARS-CoV-2 has recently emerged as a global pandemic.
Intense efforts are ongoing to find a vaccine or a drug to control the disease across the …

Motivation Drug discovery demands rapid quantification of compound–protein interaction
(CPI). However, there is a lack of methods that can predict compound–protein affinity from …

As one of the most popular computational approaches in modern structure-based drug
design, molecular docking can be used not only to identify the correct conformation of a …

Computer-aided protein–ligand binding predictions are a valuable help in drug discovery.
Protein–ligand docking programs generally consist of two main components: a scoring …

Proteins are the molecular machinery of the human body, and their malfunctioning is often
responsible for diseases, making them crucial targets for drug discovery. The three …