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Author Details

Jens Carlsson
Uppsala University
2004
68
31
Andrej Sali (CM4AI)
PMIDPaper TitleJournal TitlePublished Year
36701206Correction to "Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction".J Med Chem2023
37241951Development and Characterization of Novel Selective, Non-Basic Dopamine D<sub>2</sub> Receptor Antagonists for the Treatment of Schizophrenia.Molecules2023
37301076Structure-based virtual screening discovers potent and selective adenosine A<sub>1</sub> receptor antagonists.Eur J Med Chem2023
37429918Establishing mammalian GLUT kinetics and lipid composition influences in a reconstituted-liposome system.Nat Commun2023
36914577Design of Drug Efficacy Guided by Free Energy Simulations of the β<sub>2</sub> -Adrenoceptor.Angew Chem Int Ed Engl2023
32424811Adenosine A<sub>2A</sub> receptor antagonists: from caffeine to selective non-xanthines.Br J Pharmacol2022
35829830The mGlu<sub>5</sub> Receptor Protomer-Mediated Dopamine D<sub>2</sub> Receptor Trans-Inhibition Is Dependent on the Adenosine A<sub>2A</sub> Receptor Protomer: Implications for Parkinson's Disease.Mol Neurobiol2022
36149353Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5.ACS Chem Biol2022
34887579Publisher Correction: A practical guide to large-scale docking.Nat Protoc2022
35142215Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.J Am Chem Soc2022
35108001Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction.J Med Chem2022
33983933Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?PLoS Comput Biol2021
33904641Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology.Angew Chem Int Ed Engl2021
33506760Identification of ligand-specific G protein-coupled receptor states and prediction of downstream efficacy via data-driven modeling.Elife2021
34907092Structure-Based Virtual Screening for Ligands of G Protein-Coupled Receptors: What Can Molecular Docking Do for You?Pharmacol Rev2021
34497422Positive allosteric mechanisms of adenosine A<sub>1</sub> receptor-mediated analgesia.Nature2021
34734588Fragment-based design of selective GPCR ligands guided by free energy simulations.Chem Commun (Camb)2021
34561691A practical guide to large-scale docking.Nat Protoc2021
32296774The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling.ACS Pharmacol Transl Sci2020
34163862Ligand design by targeting a binding site water.Chem Sci2020
31846328Docking Finds GPCR Ligands in Dark Chemical Matter.J Med Chem2020
31999436Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches.Biochemistry2020
32661425GPCRmd uncovers the dynamics of the 3D-GPCRome.Nat Methods2020
32704182Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome.Nat Methods2020
32168319Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity.PLoS Comput Biol2020
30737406A conserved molecular switch in Class F receptors regulates receptor activation and pathway selection.Nat Commun2019
29308882Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks.J Chem Inf Model2018
32219208Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling.ACS Pharmacol Transl Sci2018
29915379Scavenging of superoxide by a membrane-bound superoxide oxidase.Nat Chem Biol2018
30214407Mapping the Interface of a GPCR Dimer: A Structural Model of the A<sub>2A</sub> Adenosine and D<sub>2</sub> Dopamine Receptor Heteromer.Front Pharmacol2018
30514810FZD<sub>5</sub> is a Gα<sub>q</sub>-coupled receptor that exhibits the functional hallmarks of prototypical GPCRs.Sci Signal2018
29383683Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine Self-Administration in Rats.Mol Neurobiol2018
29792714Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson's Disease.J Med Chem2018
28032980Ligand Discovery for a Peptide-Binding GPCR by Structure-Based Screening of Fragment- and Lead-Like Chemical Libraries.ACS Chem Biol2017
28270751Understanding the Role of GPCR Heteroreceptor Complexes in Modulating the Brain Networks in Health and Disease.Front Cell Neurosci2017
28668722The tyrosine Y250<sup>2.39</sup> in Frizzled 4 defines a conserved motif important for structural integrity of the receptor and recruitment of Disheveled.Cell Signal2017
28743961Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A <sub>2A</sub> adenosine receptor binding site.Sci Rep2017
28846380Structure-Guided Screening for Functionally Selective D<sub>2</sub> Dopamine Receptor Ligands from a Virtual Chemical Library.ACS Chem Biol2017
28929756Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.J Med Chem2017
28790300Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling.Nat Commun2017
27439119Structure-Based Screening of Uncharted Chemical Space for Atypical Adenosine Receptor Agonists.ACS Chem Biol2016
25625646Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor.J Chem Inf Model2015
26592528Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology Models.J Med Chem2015
27386212Two steps forward, one step back: successes and failures in structure-based discovery of GPCR ligands.Springerplus2015
26126906Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal Structures.Curr Top Med Chem2015
25152404Preferential activation by galanin 1-15 fragment of the GalR1 protomer of a GalR1-GalR2 heteroreceptor complex.Biochem Biophys Res Commun2014
25347607Insights into the role of Asp79(2.50) in β2 adrenergic receptor activation from molecular dynamics simulations.Biochemistry2014
25030302Strategies for improved modeling of GPCR-drug complexes: blind predictions of serotonin receptors bound to ergotamine.J Chem Inf Model2014
25043551Structure-based discovery of selective serotonin 5-HT(1B) receptor ligands.Structure2014
23305515Proton uptake and pKa changes in the uncoupled Asn139Cys variant of cytochrome c oxidase.Biochemistry2013
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Collaborators

Kenneth A Jacobson
National Institutes of Health
Co-authored papers 8
Zhan-Guo Gao
National Institutes of Health
Co-authored papers 8
John J Irwin
Department of Pharmaceutical Chemistry, University of California san francisco
Co-authored papers 6
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Department of Pharmaceutical Chemistry, University of California san francisco
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Institut fur Pharmazeutische Chemie, Philipps-Universitat Marburg
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Harel Weinstein
Institute for Computational Biomedicine
Co-authored papers 2
Jiankun Lyu
Department of Pharmaceutical Chemistry, University of California san francisco
Co-authored papers 2
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University of California San Francisco
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David A Case
Rutgers University
Co-authored papers 1
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Institute for Research in Immunology and Cancer, Universite de Montreal
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College of Biotechnology and Bioengineering, Zhejiang University of Technology
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West Virginia University School of Medicine
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Stockholm University
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Masaryk University
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University of California San Francisco
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Thomas Helleday
The University of Sheffield
Co-authored papers 1
Bryan L Roth
UNC Chapel Hill School of Medicine
Co-authored papers 1
Ferran Sanz
Hospital del Mar Medical Research Institute (IMIM), Pompeu Fabra University
Co-authored papers 1
Khai Phan
Co-authored papers 1
Avner Schlessinger
Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai
Co-authored papers 1
Steven M Moss
University of California San Francisco
Co-authored papers 1
Ryan G Coleman
Department of Pharmaceutical Chemistry, University of California san francisco
Co-authored papers 1
Bo Lundgren
Stockholm University
Co-authored papers 1
Release 1.2