G-protein-coupled receptors (GPCRs) have been tractable drug targets for decades with
over one-third of currently marketed drugs targeting GPCRs. Of these, the class A GPCR …

The accurate resolution of the binding mechanism of a ligand to its molecular target is
fundamental to develop a successful drug design campaign. Free-energy calculations …

G protein-coupled receptors (GPCRs), the largest family of human membrane proteins and
an important class of drug targets, play a role in maintaining numerous physiological …

Experimental evidence indicates that cannabidiol (CBD) induces anxiolytic and antiepileptic
effects through the activation of 5-HT1A receptors. These receptors are coupled to Gi/o …

Recent evidence has raised in discussion the possibility that cannabidiol can act as a
negative allosteric modulator of the cannabinoid type 1 receptor. Here we have used …

Computational methods constitute efficient strategies for screening and optimizing potential
drug molecules. A critical factor in this process is the binding affinity between candidate …

The use of deep machine learning (ML) in protein structure prediction has made it possible
to easily access a large number of annotated conformations that can potentially compensate …

Cannabinoid receptor 1 (CB 1) is a therapeutically relevant drug target for controlling pain,
obesity, and other central nervous system disorders. However, full agonists and antagonists …

Cannabidiol (CBD), the second most abundant of the active compounds found in the
Cannabis sativa plant, is of increasing interest because it is approved for human use and is …

The first generation of CB1 positive allosteric modulators (eg, ZCZ011) featured a 3-
nitroalkyl-2-phenyl-indole structure. Although a small number of drugs include the nitro …