Molecular docking, given a ligand molecule and a ligand binding site (called``pocket'') on a
protein, predicting the binding mode of the protein-ligand complex, is a widely used …

Predicting the binding structure of a small molecule ligand to a protein--a task known as
molecular docking--is critical to drug design. Recent deep learning methods that treat …

Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains
use AI, including molecular simulation for drug discovery. In this review, we provide an …

Protein complexes are vital to many biological processes and their understanding can lead
to the development of new drugs and therapies. Although the structure of individual protein …

Background In recent years, since the molecular docking technique can greatly improve the
efficiency and reduce the research cost, it has become a key tool in computer-assisted drug …

Modeling the interaction between proteins and ligands and accurately predicting their
binding structures is a critical yet challenging task in drug discovery. Recent advancements …

The high-performance computational techniques have brought significant benefits for drug
discovery efforts in recent decades. One of the most challenging problems in drug discovery …

Computational drug design relies on the calculation of binding strength between two
biological counterparts especially a chemical compound, ie, a ligand, and a protein …

Protein–ligand docking is an essential tool in structure-based drug design with applications
ranging from virtual high-throughput screening to pose prediction for lead optimization. Most …

In recent years, machine-learning-based scoring functions have significantly improved the
scoring power. However, many of these methods do not perform well in distinguishing the …