Virtual screening has played a significant role in the discovery of small molecule inhibitors of
therapeutic targets in last two decades. Various ligand and structure-based virtual screening …

Growing evidence emphasizes that the purine nucleoside adenosine plays an active role as
a local regulator in different pathologies. Adenosine is a ubiquitous nucleoside involved in …

Identifying ligands targeting G protein coupled receptors (GPCRs) with novel chemotypes
other than the physiological ligands is a challenge for in silico screening campaigns. Here …

The medicinal chemistry and pharmacology of the four subtypes of adenosine receptors
(ARs) and the eight subtypes of P2Y receptors (P2YRs, activated by a range of purine and …

Over the past decade there has been a revolution in the field of G protein-coupled receptor
(GPCR) structural biology. Many years of innovative research from different areas have …

G protein‐coupled receptors (GPCRs) are an important family of membrane proteins;
historically, drug discovery in this target class has been fruitful, with many of the world's top …

Blockade of A2A adenosine receptors (A2AARs) and inhibition of monoamine oxidase B
(MAO-B) in the brain are considered attractive strategies for the treatment of …

Methodological advances in X-ray crystallography have made possible the recent solution of
X-ray structures of pharmaceutically important G protein-coupled receptors (GPCRs) …

Our understanding of the structural biology of G protein-coupled receptors has undergone a
transformation over the past 5 years. New protein–ligand complexes are described almost …

To predict structural and energetic effects of point mutations on ligand binding is of
considerable interest in biochemistry and pharmacology. This is not only useful in …