Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …

Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …

Morphine and fentanyl are among the most used opioid drugs that confer analgesia and
unwanted side effects through both G protein and arrestin signaling pathways of μ-opioid …

As one of the most successful therapeutic target families, G protein-coupled receptors
(GPCRs) have experienced a transformation from random ligand screening to knowledge …

Drugs targeting the μ-opioid receptor (μOR) are the most effective analgesics available but
are also associated with fatal respiratory depression through a pathway that remains …

Despite intense interest in expanding chemical space, libraries containing hundreds-of-
millions to billions of diverse molecules have remained inaccessible. Here we investigate …

With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior of …

G-protein-coupled receptors (GPCRs) remain major drug targets, despite our incomplete
understanding of how they signal through 16 non-visual G-protein signal transducers …

Pain is a multidimensional experience with sensory-discriminative, affective-motivational,
and cognitive-evaluative components. Pain aversiveness is one principal cause of suffering …