Cargando…

The size matters? A computational tool to design bivalent ligands

MOTIVATION: Bivalent ligands are increasingly important such as for targeting G protein-coupled receptor (GPCR) dimers or proteolysis targeting chimeras (PROTACs). They contain two pharmacophoric units that simultaneously bind in their corresponding binding sites, connected with a spacer chain. Here...

Descripción completa

Detalles Bibliográficos
Autores principales:	Pérez-Benito, Laura, Henry, Andrew, Matsoukas, Minos-Timotheos, Lopez, Laura, Pulido, Daniel, Royo, Miriam, Cordomí, Arnau, Tresadern, Gary, Pardo, Leonardo
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Oxford University Press 2018
Materias:	Original Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6223368/ https://www.ncbi.nlm.nih.gov/pubmed/29850769 http://dx.doi.org/10.1093/bioinformatics/bty422

Ejemplares similares

Reduction of stress responses in honey bees by synthetic ligands targeting an allatostatin receptor
por: Sánchez-Morales, Adrià, et al.
Publicado: (2022)

A COVID moonshot: assessment of ligand binding to the SARS-CoV-2 main protease by saturation transfer difference NMR spectroscopy
por: Kantsadi, Anastassia L., et al.
Publicado: (2021)

Discovery of Homobivalent Bitopic Ligands of the Cannabinoid CB(2) Receptor
por: Morales, Paula, et al.
Publicado: (2020)

Computational approaches in target identification and drug discovery
por: Katsila, Theodora, et al.
Publicado: (2016)

Design of Linear and Cyclic Mutant Analogues of Dirucotide Peptide (MBP(82–98)) against Multiple Sclerosis: Conformational and Binding Studies to MHC Class II
por: Deraos, George, et al.
Publicado: (2018)

Novel Hit Compounds as Putative Antifungals: The Case of Aspergillus fumigatus
por: Kritsi, Eftichia, et al.
Publicado: (2019)

Challenges in identifying large germline structural variants for clinical use by long read sequencing
por: Jenko Bizjan, Barbara, et al.
Publicado: (2019)

Identification of compounds that bind the centriolar protein SAS-6 and inhibit its oligomerization
por: Busch, Julia M.C., et al.
Publicado: (2021)

A Robust Machine Learning Framework Built Upon Molecular Representations Predicts CYP450 Inhibition: Toward Precision in Drug Repurposing
por: Ouzounis, Sotiris, et al.
Publicado: (2023)

W254 in furin functions as a molecular gate promoting anti-viral drug binding: Elucidation of putative drug tunneling and docking by non-equilibrium molecular dynamics
por: Ridgway, Harry, et al.
Publicado: (2023)

Molecular Epidemiology of SARS-CoV-2: The Dominant Role of Arginine in Mutations and Infectivity
por: Ridgway, Harry, et al.
Publicado: (2023)

Large scale relative protein ligand binding affinities using non-equilibrium alchemy
por: Gapsys, Vytautas, et al.
Publicado: (2019)

Bivalent Ligands for Protein Degradation in Drug Discovery
por: Scheepstra, Marcel, et al.
Publicado: (2019)

TMalphaDB and TMbetaDB: web servers to study the structural role of sequence motifs in α-helix and β-barrel domains of membrane proteins
por: Perea, Marc, et al.
Publicado: (2015)

Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors
por: Llinas del Torrent, Claudia, et al.
Publicado: (2019)

Conformational plasticity of the VEEV macro domain is important for binding of ADP-ribose
por: Makrynitsa, Garyfallia I., et al.
Publicado: (2019)

Synthesis and Characterization of New Bivalent Agents as Melatonin- and Histamine H(3)-Ligands
por: Pala, Daniele, et al.
Publicado: (2014)

Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation
por: Pérez-Benito, Laura, et al.
Publicado: (2018)

Examining the influence of specificity ligands and ATP-competitive ligands on the overall effectiveness of bivalent kinase inhibitors
por: Wong, Margaret L., et al.
Publicado: (2017)

Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange
por: Wan, Shunzhou, et al.
Publicado: (2019)

The role of Cysteine 6.47 in class A GPCRs
por: Olivella, Mireia, et al.
Publicado: (2013)

Engineered Bivalent Ligands to Bias ErbB Receptor-mediated Signaling and Phenotypes
por: Jay, Steven M., et al.
Publicado: (2011)

Synthesis and Characterization of a New Bivalent Ligand Combining Caffeine and Docosahexaenoic Acid
por: Fernández-Dueñas, Víctor, et al.
Publicado: (2017)

Cross-communication between G(i) and G(s) in a G-protein-coupled receptor heterotetramer guided by a receptor C-terminal domain
por: Navarro, Gemma, et al.
Publicado: (2018)

Experimental and computational analysis of biased agonism on full-length and a C-terminally truncated adenosine A(2A) receptor
por: Navarro, Gemma, et al.
Publicado: (2020)

Mechanistic insight into the impact of a bivalent ligand on the structure and dynamics of a GPCR oligomer
por: Mansoor, Samman, et al.
Publicado: (2022)

Development of ultra-high affinity bivalent ligands targeting the polo-like kinase 1
por: Tsuji, Kohei, et al.
Publicado: (2022)

HomolWat: a web server tool to incorporate ‘homologous’ water molecules into GPCR structures
por: Mayol, Eduardo, et al.
Publicado: (2020)

An orienting response is not enough: Bivalency not infrequency causes the bivalency effect
por: Rey-Mermet, Alodie, et al.
Publicado: (2013)

Binding of Monovalent and Bivalent Ligands by Transthyretin Causes Different Short- and Long-Distance Conformational Changes
por: Corazza, Alessandra, et al.
Publicado: (2019)

Exploring the signaling space of a GPCR using bivalent ligands with a rigid oligoproline backbone
por: Romantini, Nina, et al.
Publicado: (2021)

MOP and NOP receptor interaction: Studies with a dual expression system and bivalent peptide ligands
por: Bird, M. F., et al.
Publicado: (2022)

A Bivalent Supramolecular GCP Ligand Enables Blocking of the Taspase1/Importin α Interaction
por: Höing, Alexander, et al.
Publicado: (2021)

Quaternary structure of a G-protein-coupled receptor heterotetramer in complex with G(i) and G(s)
por: Navarro, Gemma, et al.
Publicado: (2016)

6th International Workshop on the Identification of Dark Matter
por: Axenides, Minos, et al.
Publicado: (2007)

Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design
por: Gapsys, Vytautas, et al.
Publicado: (2022)

Molecular Modeling of the M3 Acetylcholine Muscarinic Receptor and Its Binding Site
por: Martinez-Archundia, Marlet, et al.
Publicado: (2012)

DeltaDelta neural networks for lead optimization of small molecule potency
por: Jiménez-Luna, José, et al.
Publicado: (2019)

Monte Carlo simulations using PELE to identify a protein–protein inhibitor binding site and pose
por: Díaz, Lucía, et al.
Publicado: (2020)

Protein recognition by bivalent, ‘turn-on’ fluorescent molecular probes
por: Unger-Angel, Linor, et al.
Publicado: (2015)

Cannot write session to /tmp/vufind_sessions/sess_j34spvj01j5t38c1j14al9qtbn