Structure-based virtual screening for ligands of G protein–coupled receptors: what can molecular docking do for you?
F Ballante, AJ Kooistra, S Kampen, C de Graaf… - Pharmacological …, 2021 - ASPET
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 human genome and are important therapeutic targets. During the last decade, the …
The art and science of molecular docking
Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …
Structure-based discovery of nonopioid analgesics acting through the α2A-adrenergic receptor
Because nonopioid analgesics are much sought after, we computationally docked more
than 301 million virtual molecules against a validated pain target, the α2A-adrenergic …
than 301 million virtual molecules against a validated pain target, the α2A-adrenergic …
Property-unmatched decoys in docking benchmarks
Enrichment of ligands versus property-matched decoys is widely used to test and optimize
docking library screens. However, the unconstrained optimization of enrichment alone can …
docking library screens. However, the unconstrained optimization of enrichment alone can …
[HTML][HTML] Structural basis of the ligand binding and signaling mechanism of melatonin receptors
Q Wang, Q Lu, Q Guo, M Teng, Q Gong, X Li… - Nature …, 2022 - nature.com
Melatonin receptors (MT1 and MT2 in humans) are family AG protein–coupled receptors that
respond to the neurohormone melatonin to regulate circadian rhythm and sleep. Numerous …
respond to the neurohormone melatonin to regulate circadian rhythm and sleep. Numerous …
Cryo-EM structure of the human MT1–Gi signaling complex
HH Okamoto, H Miyauchi, A Inoue… - Nature Structural & …, 2021 - nature.com
Melatonin receptors (MT1 and MT2) transduce inhibitory signaling by melatonin (N-acetyl-5-
methoxytryptamine), which is associated with sleep induction and circadian rhythm …
methoxytryptamine), which is associated with sleep induction and circadian rhythm …
[PDF][PDF] Structure-based discovery of conformationally selective inhibitors of the serotonin transporter
The serotonin transporter (SERT) removes synaptic serotonin and is the target of anti-
depressant drugs. SERT adopts three conformations: outward-open, occluded, and inward …
depressant drugs. SERT adopts three conformations: outward-open, occluded, and inward …
Melatonin receptor ligands: a pharmaco‐chemical perspective
JA Boutin, PA Witt‐Enderby, C Sotriffer… - Journal of pineal …, 2020 - Wiley Online Library
Melatonin MT1 and MT2 receptor ligands have been vigorously explored for the last 4
decades. Inspection of approximately 80 publications in the field revealed that most …
decades. Inspection of approximately 80 publications in the field revealed that most …
Subversion of serotonin receptor signaling in osteoblasts by kynurenine drives acute myeloid leukemia
Remodeling of the microenvironment by tumor cells can activate pathways that favor cancer
growth. Molecular delineation and targeting of such malignant-cell nonautonomous …
growth. Molecular delineation and targeting of such malignant-cell nonautonomous …
Beyond the nucleus: Plastic chemicals activate G protein-coupled receptors
M McPartland, S Stevens, Z Bartosova… - Environmental …, 2024 - ACS Publications
G protein-coupled receptors (GPCRs) are central mediators of cell signaling and
physiological function. Despite their biological significance, GPCRs have not been widely …
physiological function. Despite their biological significance, GPCRs have not been widely …