Abstract Structure-based virtual screening (SBVS) via docking has been used to discover
active molecules for a range of therapeutic targets. Chemical and protein data sets that …

Drug discovery is a cost and time-intensive process that is often assisted by computational
methods, such as virtual screening, to speed up and guide the design of new compounds …

With the growth of protein structure data, the analysis of molecular interactions between
ligands and their target molecules is gaining importance. PLIP, the protein–ligand …

Interaction fingerprints are vector representations that summarize the three-dimensional
nature of interactions in molecular complexes, typically formed between a protein and a …

Interactions between proteins and their ligands, such as small molecules, other proteins,
and DNA, depend on specific interatomic interactions that can be classified on the basis of …

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 …

Mu-opioid receptor agonists represent mainstays of pain management. However, the
therapeutic use of these agents is associated with serious side effects, including potentially …

Highlights•Providing concepts and generation processes of chemical fingerprints.•
Comparing the algorithms and characteristics among different types of fingerprints.• …

Despite prevention and treatment options, breast cancer (BC) has become one of the most
important issues in the present day. Therefore, the need for more specific and efficient …

Abstract Motivation Fingerprints (FPs) are the most common small molecule representation
in cheminformatics. There are a wide variety of FPs, and the Extended Connectivity …