Conspectus The dynamics of protein binding pockets are crucial for their interaction
specificity. Structural flexibility allows proteins to adapt to their individual molecular binding …

In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications
provides a comprehensive, unified, and in-depth overview of the current methodological …

The detection and characterization of binding pockets and allosteric communication in
proteins is crucial for studying biological regulation and performing drug design. Nowadays …

We present TRAPP (TRAnsient Pockets in Proteins), a new automated software platform for
tracking, analysis, and visualization of binding pocket variations along a protein motion …

Detecting and analysing protein cavities provides significant information about active sites
for biological processes (eg protein–protein or protein–ligand binding) in molecular graphics …

Protein conformation has been recognized as the key feature determining biological
function, as it determines the position of the essential groups specifically interacting with …

The search for druggable pockets on the surface of a protein is often performed on a single
conformer, treated as a rigid body. Transient druggable pockets may be missed in this …

Coix lacryma-jobi, commonly known as job's tear, is a tall grain-bearing tropical plant of the
family Poaceae. The ethanolic root extract (ERE) of the plant was investigated for the first …

We describe here a method to identify potential binding sites in ensembles of protein
structures as obtained by molecular dynamics simulations. This is a highly important task in …

Background Structure-based drug design is an iterative process, following cycles of
structural biology, computer-aided design, synthetic chemistry and bioassay. In favorable …