These modules allow the ProteinReDiff framework to capture intricate protein–ligand interactions, improve the fidelity of binding affinity predictions and enable more precise redesigns of ligand ...

Knowledge of the ligand-binding regions is also extremely valuable for structure-based drug design and biological hypothesis generation. Traditional methods for determining binding sites and ...

Seth Wander, MD, PhD, discusses the significance of ESR1 mutations in patients with hormone receptor–positive, HER2-negative ...

The farnesoid X receptor (FXR) is a bile acid nuclear receptor that plays a crucial role in regulating bile acid and sterol metabolism.

A new article in the journal Nucleic Acid Therapeutics addresses the recognition by the U.S. Food and Drug Administration that immunogenicity assays may be necessary to measure immune responses to ...

Correlation of small structural changes induced by ligand binding with protein function is described here in two typical proteins — one an enzyme, the other a receptor. In the case of the enzyme ...

Our methodologies include: Docking-Based Virtual Screens and Rescoring/Hit Analysis: Employing molecular docking simulations, we perform large-scale virtual screens to predict ligand binding poses and ...

Upon binding to a ligand – which can range from small molecules like cyclic AMP to peptides and large proteins – GPCRs undergo a conformational change that activates heterotrimeric G proteins ...

Real-world evidence for factors associated with development of castration-resistant prostate cancer (CRPC). Evaluating the association between bone pain and radiologic progression-free survival (rPFS) ...