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 …

The primary goal of rational drug discovery is the identification of selective ligands which act
on single or multiple drug targets to achieve the desired clinical outcome through the …

This Perspective is the seventh in an annual series that summarizes successful Fragment-to-
Lead (F2L) case studies published in a given year. A tabulated summary of relevant articles …

Prior research has shown an elevation in autism traits and diagnoses in individuals seen for
gender related consultation and in participants self-identifying as transgender. To …

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 computational prediction of relative binding free energies is a crucial goal for drug
discovery, and G protein-coupled receptors (GPCRs) are arguably the most important drug …

Fragment-based drug discovery has led to six approved drugs, but the small sizes of the
chemical fragments used in such methods typically result in only weak interactions between …

Key to the fragment optimisation process within drug design is the need to accurately
capture the changes in affinity that are associated with a given set of chemical modifications …

G protein-coupled receptors (GPCRs) shift between inactive non-signalling states and active
signalling states, to which intracellular binding partners can bind. Extracellular binding of …

Highlights•Fragment-based drug design (FBDD) is revolutionizing the identification and
optimization of new drug candidates.•Molecular simulations-based approaches are …