Cargando…

WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors

Here we present WIDOCK, a virtual screening protocol that supports the selection of diverse electrophiles as covalent inhibitors by incorporating ligand reactivity towards cysteine residues into AutoDock4. WIDOCK applies the reactive docking method (Backus et al. in Nature 534:570–574, 2016) and ext...

Descripción completa

Detalles Bibliográficos
Autores principales:	Scarpino, Andrea, Petri, László, Knez, Damijan, Imre, Tímea, Ábrányi-Balogh, Péter, Ferenczy, György G., Gobec, Stanislav, Keserű, György M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7904743/ https://www.ncbi.nlm.nih.gov/pubmed/33458809 http://dx.doi.org/10.1007/s10822-020-00371-5

Ejemplares similares

Next-Generation Heterocyclic Electrophiles as Small-Molecule Covalent MurA Inhibitors
por: Ábrányi-Balogh, Péter, et al.
Publicado: (2022)

Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening
por: Scarpino, Andrea, et al.
Publicado: (2019)

Fragment-Sized and Bidentate (Immuno)Proteasome Inhibitors Derived from Cysteine and Threonine Targeting Warheads
por: Kollár, Levente, et al.
Publicado: (2021)

Bromo-Cyclobutenaminones as New Covalent UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) Inhibitors
por: Hamilton, David J., et al.
Publicado: (2020)

Mechanistic and thermodynamic characterization of oxathiazolones as potent and selective covalent immunoproteasome inhibitors
por: Mihalovits, Levente M., et al.
Publicado: (2021)

The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu(5) receptor case study
por: Orgován, Zoltán, et al.
Publicado: (2019)

Cysteine specific bioconjugation with benzyl isothiocyanates
por: Petri, László, et al.
Publicado: (2020)

DUckCov: a Dynamic Undocking‐Based Virtual Screening Protocol for Covalent Binders
por: Rachman, Moira, et al.
Publicado: (2019)

A novel three-component reaction between isocyanides, alcohols or thiols and elemental sulfur: a mild, catalyst-free approach towards O-thiocarbamates and dithiocarbamates
por: Németh, András György, et al.
Publicado: (2019)

Application of Boroisoquinoline Fluorophores as Chemodosimeters for Fluoride Ion and Pd (0)
por: Sóvári, Dénes, et al.
Publicado: (2020)

Design and characterization of a heterocyclic electrophilic fragment library for the discovery of cysteine-targeted covalent inhibitors
por: Keeley, A., et al.
Publicado: (2018)

Screening of Big Pharma’s Library against Various in-house Biological Targets
por: Knez, Damijan, et al.
Publicado: (2022)

Activation-Free Sulfonyl Fluoride Probes for Fragment Screening
por: Petri, László, et al.
Publicado: (2023)

Covalent Inhibition of the Histamine H(3) Receptor
por: Wágner, Gábor, et al.
Publicado: (2019)

Allosteric Molecular Switches in Metabotropic Glutamate Receptors
por: Orgován, Zoltán, et al.
Publicado: (2020)

Continuous-Flow Synthesis of Thioureas, Enabled by Aqueous Polysulfide Solution
por: Németh, András Gy., et al.
Publicado: (2021)

Chromatography‐Free Multicomponent Synthesis of Thioureas Enabled by Aqueous Solution of Elemental Sulfur
por: Németh, András Gy., et al.
Publicado: (2020)

Synthesis and fluorescent properties of boroisoquinolines, a new family of fluorophores
por: Sóvári, Dénes, et al.
Publicado: (2018)

A Study on the Direct Esterification of Monoalkylphosphates and Dialkylphosphates; The Conversion of the Latter Species to Trialkylphosphates by Alkylating Esterification †
por: Ábrányi-Balogh, Péter, et al.
Publicado: (2022)

4-Phenethyl-1-Propargylpiperidine-Derived Dual Inhibitors of Butyrylcholinesterase and Monoamine Oxidase B
por: Mazej, Tjaša, et al.
Publicado: (2021)

Synthesis and characterization of new fluorescent boro-β-carboline dyes
por: Szepesi Kovács, Dénes, et al.
Publicado: (2021)

Microwave-Assisted Ionic Liquid-Catalyzed Selective Monoesterification of Alkylphosphonic Acids—An Experimental and a Theoretical Study
por: Harsági, Nikoletta, et al.
Publicado: (2021)

A Mechanistic Study on the Formation of Dronic Acids
por: Ábrányi-Balogh, Péter, et al.
Publicado: (2021)

Synthesis and Biochemical Evaluation of Lid-Open d-Amino Acid Oxidase Inhibitors
por: Szilágyi, Bence, et al.
Publicado: (2019)

A Mechanistic Study on the Tautomerism of H-Phosphonates, H-Phosphinates and Secondary Phosphine Oxides
por: Vincze, Daniella, et al.
Publicado: (2019)

Fragment-Sized Thiazoles in Fragment-Based Drug Discovery Campaigns: Friend or Foe?
por: Proj, Matic, et al.
Publicado: (2022)

Discovery of a novel kinase hinge binder fragment by dynamic undocking
por: Rachman, Moira, et al.
Publicado: (2020)

Design, Synthesis, and Biological Evaluation of 2-(Benzylamino-2-Hydroxyalkyl)Isoindoline-1,3-Diones Derivatives as Potential Disease-Modifying Multifunctional Anti-Alzheimer Agents
por: Panek, Dawid, et al.
Publicado: (2018)

Synthesis and Initial Characterization of a Reversible, Selective (18)F-Labeled Radiotracer for Human Butyrylcholinesterase
por: Gentzsch, Christian, et al.
Publicado: (2021)

N-Hydroxy-N-Propargylamide Derivatives of Ferulic Acid: Inhibitors of Cholinesterases and Monoamine Oxidases
por: Bautista-Aguilera, Óscar M., et al.
Publicado: (2022)

CovalentDock Cloud: a web server for automated covalent docking
por: Ouyang, Xuchang, et al.
Publicado: (2013)

Virtual screening using covalent docking to find activators for G245S mutant p53
por: Omar, Sara Ibrahim, et al.
Publicado: (2018)

Consensus Virtual Screening Identified [1,2,4]Triazolo[1,5‐b]isoquinolines As MELK Inhibitor Chemotypes
por: Rácz, Anita, et al.
Publicado: (2021)

Contribution of hydrophobic interactions to protein mechanical stability
por: Ferenczy, György G., et al.
Publicado: (2022)

Synthesis and Application of Two-Photon Active Fluorescent Rhodol Dyes for Antibody Conjugation and In Vitro Cell Imaging
por: Szepesi Kovács, Dénes, et al.
Publicado: (2023)

PharmacoSTORM nanoscale pharmacology reveals cariprazine binding on Islands of Calleja granule cells
por: Prokop, Susanne, et al.
Publicado: (2021)

Synthesis, Molecular Modelling and Biological Evaluation of Novel Heterodimeric, Multiple Ligands Targeting Cholinesterases and Amyloid Beta
por: Hebda, Michalina, et al.
Publicado: (2016)

Evaluation of novel cathepsin-X inhibitors in vitro and in vivo and their ability to improve cathepsin-B-directed antitumor therapy
por: Mitrović, Ana, et al.
Publicado: (2022)

Discovery of Novel Small-Molecule Compounds with Selective Cytotoxicity for Burkitt’s Lymphoma Cells Using 3D Ligand-Based Virtual Screening
por: Gobec, Martina, et al.
Publicado: (2014)

Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes
por: Pajk, Stane, et al.
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_05lg6tqgndt0dd0bif736vu500