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Journal Abstract Search

287 related items for PubMed ID: 33983933

  • 1. Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?
    Kapla J, Rodríguez-Espigares I, Ballante F, Selent J, Carlsson J.
    PLoS Comput Biol; 2021 May; 17(5):e1008936. PubMed ID: 33983933
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  • 2. Reliability of Docking-Based Virtual Screening for GPCR Ligands with Homology Modeled Structures: A Case Study of the Angiotensin II Type I Receptor.
    Chen H, Fu W, Wang Z, Wang X, Lei T, Zhu F, Li D, Chang S, Xu L, Hou T.
    ACS Chem Neurosci; 2019 Jan 16; 10(1):677-689. PubMed ID: 30265513
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  • 3. Assessing GPCR homology models constructed from templates of various transmembrane sequence identities: Binding mode prediction and docking enrichment.
    Loo JSE, Emtage AL, Ng KW, Yong ASJ, Doughty SW.
    J Mol Graph Model; 2018 Mar 16; 80():38-47. PubMed ID: 29306746
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  • 4. Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity.
    Jaiteh M, Rodríguez-Espigares I, Selent J, Carlsson J.
    PLoS Comput Biol; 2020 Mar 16; 16(3):e1007680. PubMed ID: 32168319
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  • 5. Improving virtual screening of G protein-coupled receptors via ligand-directed modeling.
    Coudrat T, Simms J, Christopoulos A, Wootten D, Sexton PM.
    PLoS Comput Biol; 2017 Nov 16; 13(11):e1005819. PubMed ID: 29131821
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  • 6. GPCR homology model template selection benchmarking: Global versus local similarity measures.
    Castleman PN, Sears CK, Cole JA, Baker DL, Parrill AL.
    J Mol Graph Model; 2019 Jan 16; 86():235-246. PubMed ID: 30390544
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  • 8. A Hybrid Approach to Structure and Function Modeling of G Protein-Coupled Receptors.
    Latek D, Bajda M, Filipek S.
    J Chem Inf Model; 2016 Apr 25; 56(4):630-41. PubMed ID: 26978043
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  • 9. Efficiency of Homology Modeling Assisted Molecular Docking in G-protein Coupled Receptors.
    Bhunia SS, Saxena AK.
    Curr Top Med Chem; 2021 Apr 25; 21(4):269-294. PubMed ID: 32901584
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  • 12. A Metadynamics-Based Protocol for the Determination of GPCR-Ligand Binding Modes.
    Söldner CA, Horn AHC, Sticht H.
    Int J Mol Sci; 2019 Apr 22; 20(8):. PubMed ID: 31013635
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  • 13. Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008.
    Michino M, Abola E, GPCR Dock 2008 participants, Brooks CL, Dixon JS, Moult J, Stevens RC.
    Nat Rev Drug Discov; 2009 Jun 22; 8(6):455-63. PubMed ID: 19461661
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  • 14. Multi-state modeling of G-protein coupled receptors at experimental accuracy.
    Heo L, Feig M.
    Proteins; 2022 Nov 22; 90(11):1873-1885. PubMed ID: 35510704
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  • 15. Strategies for improved modeling of GPCR-drug complexes: blind predictions of serotonin receptors bound to ergotamine.
    Rodríguez D, Ranganathan A, Carlsson J.
    J Chem Inf Model; 2014 Jul 28; 54(7):2004-21. PubMed ID: 25030302
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  • 16. Virtual Screening of Human Class-A GPCRs Using Ligand Profiles Built on Multiple Ligand-Receptor Interactions.
    Chan WKB, Zhang Y.
    J Mol Biol; 2020 Aug 07; 432(17):4872-4890. PubMed ID: 32652079
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  • 17. Integrating Pharmacophore into Membrane Molecular Dynamics Simulations to Improve Homology Modeling of G Protein-coupled Receptors with Ligand Selectivity: A2A Adenosine Receptor as an Example.
    Zeng L, Guan M, Jin H, Liu Z, Zhang L.
    Chem Biol Drug Des; 2015 Dec 07; 86(6):1438-50. PubMed ID: 26072970
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  • 18. The impact of molecular dynamics sampling on the performance of virtual screening against GPCRs.
    Tarcsay A, Paragi G, Vass M, Jójárt B, Bogár F, Keserű GM.
    J Chem Inf Model; 2013 Nov 25; 53(11):2990-9. PubMed ID: 24116387
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  • 20. Docking-based virtual screening for ligands of G protein-coupled receptors: not only crystal structures but also in silico models.
    Vilar S, Ferino G, Phatak SS, Berk B, Cavasotto CN, Costanzi S.
    J Mol Graph Model; 2011 Feb 25; 29(5):614-23. PubMed ID: 21146435
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