Conspectus This Account highlights recent advances and discusses major challenges in
investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding …

Recent advances in structural biology and computational techniques have revealed
allosteric mechanisms for an abundance of targets leading to the establishment of rational …

G protein-coupled receptors (GPCRs) are the most common proteins targeted by approved
drugs. A complete mechanistic elucidation of large-scale conformational transitions …

For many decades virtual screening methods have provided a convenient and cost effective
in silico solution in the early stages of drug discovery. In particular, molecular docking uses …

Analyzing large volumes of high-dimensional data requires dimensionality reduction: finding
meaningful low-dimensional structures hidden in their high-dimensional observations. Such …

G protein-coupled receptors (GPCRs) are implicated in nearly every physiological process
in the human body and therefore represent an important drug targeting class. Advances in X …

The aminergic family of G protein-coupled receptors (GPCRs) plays an important role in
various diseases and represents a major drug discovery target class. Structure …

G-protein coupled receptors (GPCRs) are considered important therapeutic targets due to
their pathophysiological significance and pharmacological relevance. Class A receptors …

Allosteric modulators are highly desirable as drugs, particularly for G-protein-coupled
receptor (GPCR) targets, because allosteric drugs can achieve selectivity between closely …

G protein-coupled receptors (GPCRs) modulate diverse cellular signaling pathways and are
important drug targets. Despite the availability of high-resolution structures, the discovery of …