There is considerable interest in screening ultralarge chemical libraries for ligand discovery,
both empirically and computationally,,–. Efforts have focused on readily synthesizable …

Structure-based drug discovery (SBDD) is an indispensable approach for the design and
optimization of new therapeutic agents. Here, we highlight the rapid progress that has turned …

Hallucinogens like lysergic acid diethylamide (LSD), psilocybin, and substituted N-benzyl
phenylalkylamines are widely used recreationally with psilocybin being considered as a …

Computational chemistry and structure-based design have traditionally been viewed as a
subset of tools that could aid acceleration of the drug discovery process, but were not …

Drugs targeting the μ-opioid receptor (μOR) are the most effective analgesics available but
are also associated with fatal respiratory depression through a pathway that remains …

The MRGPRX family of receptors (MRGPRX1–4) is a family of mas-related G-protein-
coupled receptors that have evolved relatively recently. Of these, MRGPRX2 and MRGPRX4 …

Nucleotide-binding domain and leucine-rich repeat pyrin-domain containing protein 1
(NLRP1) is an inflammasome sensor that mediates the activation of caspase-1 to induce …

Family C G-protein-coupled receptors (GPCRs) operate as obligate dimers with extracellular
domains that recognize small ligands, leading to G-protein activation on the transmembrane …

The calcium-sensing receptor (CaSR), a cell-surface sensor for Ca2+, is the master
regulator of calcium homeostasis in humans and is the target of calcimimetic drugs for the …

Cryogenic electron microscopy (cryo-EM) has widened the field of structure-based drug
discovery by allowing for routine determination of membrane protein structures previously …