G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in
the human genome and are important therapeutic targets. During the last decade, the …

Highlights•Currently, developing a market-approved drug costs a staggering $2.6 billion.•In
silico methods have become an important strategy for narrowing down on promising lead …

Potent, ligand efficient, selective, and orally efficacious 1, 2, 4-triazine derivatives have been
identified using structure based drug design approaches as antagonists of the adenosine …

The value of thoroughly understanding the thermodynamics specific to a drug
discovery/design study is well known. Over the past decade, the crucial roles of water …

In 1998, Bikker, Trumpp-Kallmeyer, and Humblet published a Perspective in this journal
entitled “G-Protein Coupled Receptors: Models, Mutagenesis and Drug Design” and …

The rapid growth of structural information for G-protein-coupled receptors (GPCRs) has led
to a greater understanding of their structure, function, selectivity, and ligand binding …

The dopamine D3 receptor (D3R) has been implicated in substance abuse and other
neuropsychiatric disorders. The high sequence homology between the D3R and D2R …

A long evolution of knowledge of the psychostimulant caffeine led in the 1960s to another
purine natural product, adenosine and its A2A receptor. Adenosine is a short‐lived …

The recent availability of X-ray structures for diverse ligand-bound Family AG protein-
coupled receptors (GPCRs) in multiple conformations (inactive form with an …

Historical interpretations of the thermodynamics characterizing biomolecular recognition
have marginalized the role of water. An important (even, perhaps, dominant) contribution to …