The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

Allosteric drug development holds promise for delivering medicines that are more selective
and less toxic than those that target orthosteric sites. To date, the discovery of allosteric …

Dynamic instability, the stochastic switching between growth and shrinkage, is essential for
microtubule function. This behavior is driven by GTP hydrolysis in the microtubule lattice and …

Organic (porous) and metal–organic cages are promising biomimetic platforms with diverse
applications spanning recognition, sensing, and catalysis. The key to the emergence of …

We present a substantial update to the open-source POVME binding pocket analysis
software. New capabilities of POVME 3.0 include a flexible chemical coloring scheme for …

Roughly half of the drug overdose-related deaths in the United States are related to
synthetic opioids represented by fentanyl which is a potent agonist of mu-opioid receptor …

Recent crystal structures of G-protein-coupled receptors (GPCRs) have revealed ordered
internal water molecules, raising questions about the functional role of those waters for …

Analysis of macromolecular/small-molecule binding pockets can provide important insights
into molecular recognition and receptor dynamics. Since its release in 2011, the POVME …

Coronavirus 3C-like protease (3CLPro) is a highly conserved cysteine protease employing a
catalytic dyad for its functions. 3CLPro is essential to the viral life cycle and, therefore, is an …

Abstract Glucagon-like peptide-1 receptor (GLP-1R) is a class BG protein-coupled receptor
that plays an important role in glucose homeostasis and treatment of type 2 diabetes …