Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …

Drug discovery utilizes chemical biology and computational drug design approaches for the
efficient identification and optimization of lead compounds. Chemical biology is mostly …

Medicinal chemists continue to be fascinated by chalcone derivatives because of their
simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a …

The application of computational approaches in drug discovery has been consolidated in
the last decades. These families of techniques are usually grouped under the common …

Flexible docking and scoring using the internal coordinate mechanics software (ICM) was
benchmarked for ligand binding mode prediction against the 85 co-crystal structures in the …

Protein-ligand docking is currently an important tool in drug discovery efforts and an active
area of research that has been the subject of important developments over the last decade …

Automated molecular docking aims at predicting the possible interactions between two
molecules. This method has proven useful in medicinal chemistry and drug discovery …

In modeling ligand–protein interactions, the representation and role of water are of great
importance. We introduce a force field and hydration docking method that enables the …

There is great interest to develop artificial intelligence-based protein–ligand binding affinity
models due to their immense applications in drug discovery. In this paper, PointNet and …

The nonstructural protein 3 (NSP3) macrodomain of severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2)(Mac1) removes adenosine diphosphate (ADP) ribosylation …