Jens Carlsson - Publications

Affiliations: 
Institute for cell and molecular biology Uppsala University, Uppsala, Uppsala län, Sweden 

67 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2025 Lim HD, Bartuzi D, Keen AC, Rauffenbart C, Glenn J, Charlton SJ, Lovera S, Sands ZA, Ates A, Wood M, Canals M, Javitch JA, Carlsson J, Lane JR. Identification of a Lipid-Exposed Extrahelical Binding Site for Positive Allosteric Modulators of the Dopamine D Receptor. Acs Chemical Neuroscience. PMID 40372152 DOI: 10.1021/acschemneuro.5c00105  0.308
2025 Luttens A, Cabeza de Vaca I, Sparring L, Brea J, Martínez AL, Kahlous NA, Radchenko DS, Moroz YS, Loza MI, Norinder U, Carlsson J. Rapid traversal of vast chemical space using machine learning-guided docking screens. Nature Computational Science. PMID 40082701 DOI: 10.1038/s43588-025-00777-x  0.823
2025 Luttens A, Vo DD, Scaletti ER, Wiita E, Almlöf I, Wallner O, Davies J, Košenina S, Meng L, Long M, Mortusewicz O, Masuyer G, Ballante F, Michel M, Homan E, ... ... Carlsson J, et al. Virtual fragment screening for DNA repair inhibitors in vast chemical space. Nature Communications. 16: 1741. PMID 39966348 DOI: 10.1038/s41467-025-56893-9  0.789
2025 Petracco E, Ferré G, Kabelka I, Ballante F, Carlsson J, Mulry E, Ray AP, Collins J, Allais F, Eddy MT. Development of an G Protein-Coupled Receptor Fragment Molecule Screening Approach with High-Resolution Magic Angle Spinning Nuclear Magnetic Resonance. Acs Chemical Biology. PMID 39836507 DOI: 10.1021/acschembio.4c00686  0.783
2024 Díaz-Holguín A, Saarinen M, Vo DD, Sturchio A, Branzell N, Cabeza de Vaca I, Hu H, Mitjavila-Domènech N, Lindqvist A, Baranczewski P, Millan MJ, Yang Y, Carlsson J, Svenningsson P. AlphaFold accelerated discovery of psychotropic agonists targeting the trace amine-associated receptor 1. Science Advances. 10: eadn1524. PMID 39110804 DOI: 10.1126/sciadv.adn1524  0.473
2024 Areias F, Correia C, Rocha A, Teixeira S, Castro M, Brea J, Hu H, Carlsson J, Loza MI, Proença MF, Carvalho MA. 2-Aryladenine Derivatives as a Potent Scaffold for Adenosine Receptor Antagonists: The 6-Morpholino Derivatives. Molecules (Basel, Switzerland). 29. PMID 38893418 DOI: 10.3390/molecules29112543  0.332
2024 Carlsson J, Luttens A. Structure-based virtual screening of vast chemical space as a starting point for drug discovery. Current Opinion in Structural Biology. 87: 102829. PMID 38848655 DOI: 10.1016/j.sbi.2024.102829  0.821
2023 Matricon P, Nguyen AT, Vo DD, Baltos JA, Jaiteh M, Luttens A, Kampen S, Christopoulos A, Kihlberg J, May LT, Carlsson J. Structure-based virtual screening discovers potent and selective adenosine A receptor antagonists. European Journal of Medicinal Chemistry. 257: 115419. PMID 37301076 DOI: 10.1016/j.ejmech.2023.115419  0.825
2023 Stępnicki P, Wośko S, Bartyzel A, Zięba A, Bartuzi D, Szałaj K, Wróbel TM, Fornal E, Carlsson J, Kędzierska E, Poleszak E, Castro M, Kaczor AA. Development and Characterization of Novel Selective, Non-Basic Dopamine D Receptor Antagonists for the Treatment of Schizophrenia. Molecules (Basel, Switzerland). 28. PMID 37241951 DOI: 10.3390/molecules28104211  0.371
2023 Panel N, Vo DD, Kahlous NA, Hübner H, Tiedt S, Matricon P, Pacalon J, Fleetwood O, Kampen S, Luttens A, Delemotte L, Kihlberg J, Gmeiner P, Carlsson J. Design of Drug Efficacy Guided by Free Energy Simulations of the β2-Adrenoceptor. Angewandte Chemie (International Ed. in English). e202218959. PMID 36914577 DOI: 10.1002/anie.202218959  0.809
2023 Begnini F, Geschwindner S, Johansson P, Wissler L, Lewis RJ, Danelius E, Luttens A, Matricon P, Carlsson J, Lenders S, König B, Friedel A, Sjö P, Schiesser S, Kihlberg J. Correction to "Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction". Journal of Medicinal Chemistry. PMID 36701206 DOI: 10.1021/acs.jmedchem.3c00037  0.765
2022 Kampen S, Rodríguez D, Jørgensen M, Kruszyk-Kujawa M, Huang X, Collins M, Boyle N, Maurel D, Rudling A, Lebon G, Carlsson J. Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5. Acs Chemical Biology. PMID 36149353 DOI: 10.1021/acschembio.2c00234  0.454
2022 Luttens A, Gullberg H, Abdurakhmanov E, Vo DD, Akaberi D, Talibov VO, Nekhotiaeva N, Vangeel L, De Jonghe S, Jochmans D, Krambrich J, Tas A, Lundgren B, Gravenfors Y, Craig AJ, ... ... Carlsson J, et al. Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. Journal of the American Chemical Society. 144: 2905-2920. PMID 35142215 DOI: 10.1021/jacs.1c08402  0.816
2022 Begnini F, Geschwindner S, Johansson P, Wissler L, Lewis RJ, Danelius E, Luttens A, Matricon P, Carlsson J, Lenders S, König B, Friedel A, Sjö P, Schiesser S, Kihlberg J. Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction. Journal of Medicinal Chemistry. PMID 35108001 DOI: 10.1021/acs.jmedchem.1c01975  0.784
2021 Ballante F, Kooistra AJ, Kampen S, de Graaf C, Carlsson J. Structure-Based Virtual Screening for Ligands of G Protein-Coupled Receptors: What Can Molecular Docking Do for You? Pharmacological Reviews. 73: 527-565. PMID 34907092 DOI: 10.1124/pharmrev.120.000246  0.521
2021 Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb CM, Stein RM, Fink EA, Balius TE, Carlsson J, Irwin JJ, Shoichet BK. Publisher Correction: A practical guide to large-scale docking. Nature Protocols. PMID 34887579 DOI: 10.1038/s41596-021-00650-x  0.714
2021 Matricon P, Vo DD, Gao ZG, Kihlberg J, Jacobson KA, Carlsson J. Fragment-based design of selective GPCR ligands guided by free energy simulations. Chemical Communications (Cambridge, England). PMID 34734588 DOI: 10.1039/d1cc03202j  0.538
2021 Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb CM, Stein RM, Fink EA, Balius TE, Carlsson J, Irwin JJ, Shoichet BK. A practical guide to large-scale docking. Nature Protocols. PMID 34561691 DOI: 10.1038/s41596-021-00597-z  0.786
2021 Kapla J, Rodríguez-Espigares I, Ballante F, Selent J, Carlsson J. Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models? Plos Computational Biology. 17: e1008936. PMID 33983933 DOI: 10.1371/journal.pcbi.1008936  0.768
2021 Kampen S, Duc Vo D, Zhang X, Panel N, Yang Y, Jaiteh M, Matricon P, Svenningsson P, Brea J, Loza MI, Kihlberg J, Carlsson J. Structure-guided Design of G Protein-coupled Receptor Polypharmacology. Angewandte Chemie (International Ed. in English). PMID 33904641 DOI: 10.1002/anie.202101478  0.465
2021 Fleetwood O, Carlsson J, Delemotte L. Identification of ligand-specific G-protein coupled receptor states and prediction of downstream efficacy via data-driven modeling. Elife. 10. PMID 33506760 DOI: 10.7554/eLife.60715  0.356
2021 Matricon P, Suresh RR, Gao Z, Panel N, Jacobson KA, Carlsson J. Ligand design by targeting a binding site water Chemical Science. 12: 960-968. DOI: 10.1039/d0sc04938g  0.423
2020 Matricon P, Suresh RR, Gao ZG, Panel N, Jacobson KA, Carlsson J. Ligand design by targeting a binding site water. Chemical Science. 12: 960-968. PMID 34163862 DOI: 10.1039/d0sc04938g  0.493
2020 Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS, Aranda-García D, Ramírez-Anguita JM, Stepniewski TM, Worp N, Varela-Rial A, Morales-Pastor A, Medel-Lacruz B, Pándy-Szekeres G, Mayol E, Giorgino T, Carlsson J, Deupi X, et al. Publisher Correction: GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature Methods. PMID 32704182 DOI: 10.1038/S41592-020-0928-3  0.558
2020 Rodríguez-Espigares I, Torrens-Fontanals M, Tiemann JKS, Aranda-García D, Ramírez-Anguita JM, Stepniewski TM, Worp N, Varela-Rial A, Morales-Pastor A, Medel-Lacruz B, Pándy-Szekeres G, Mayol E, Giorgino T, Carlsson J, Deupi X, et al. GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature Methods. PMID 32661425 DOI: 10.1038/S41592-020-0884-Y  0.655
2020 Jacobson KA, Gao ZG, Matricon P, Eddy MT, Carlsson J. A adenosine receptor antagonists: From caffeine to selective non-xanthines. British Journal of Pharmacology. PMID 32424811 DOI: 10.1111/Bph.15103  0.515
2020 Sommer ME, Selent J, Carlsson J, De Graaf C, Gloriam DE, Keseru GM, Kosloff M, Mordalski S, Rizk A, Rosenkilde MM, Sotelo E, Tiemann JKS, Tobin A, Vardjan N, Waldhoer M, et al. The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling. Acs Pharmacology & Translational Science. 3: 361-370. PMID 32296774 DOI: 10.1021/acsptsci.0c00024  0.642
2020 Jaiteh M, Rodríguez-Espigares I, Selent J, Carlsson J. Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity. Plos Computational Biology. 16: e1007680. PMID 32168319 DOI: 10.1371/Journal.Pcbi.1007680  0.542
2020 Fleetwood O, Matricon P, Carlsson J, Delemotte L. Energy Landscapes Reveal Agonist Control of G Protein-Coupled Receptor Activation via Microswitches. Biochemistry. PMID 31999436 DOI: 10.1021/Acs.Biochem.9B00842  0.448
2019 Ballante F, Rudling A, Zeifman A, Luttens A, Vo DD, Irwin JJ, Kihlberg J, Brea JM, Loza MI, Carlsson J. Docking finds GPCR ligands in dark chemical matter. Journal of Medicinal Chemistry. PMID 31846328 DOI: 10.1021/Acs.Jmedchem.9B01560  0.805
2019 Wright SC, Kozielewicz P, Kowalski-Jahn M, Petersen J, Bowin CF, Slodkowicz G, Marti-Solano M, Rodríguez D, Hot B, Okashah N, Strakova K, Valnohova J, Babu MM, Lambert NA, Carlsson J, et al. A conserved molecular switch in Class F receptors regulates receptor activation and pathway selection. Nature Communications. 10: 667. PMID 30737406 DOI: 10.1038/S41467-019-08630-2  0.394
2018 Kennedy AJ, Ballante F, Johansson JR, Milligan G, Sundström L, Nordqvist A, Carlsson J. Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling. Acs Pharmacology & Translational Science. 1: 119-133. PMID 32219208 DOI: 10.1021/acsptsci.8b00019  0.757
2018 Wright SC, Cañizal MCA, Benkel T, Simon K, Le Gouill C, Matricon P, Namkung Y, Lukasheva V, König GM, Laporte SA, Carlsson J, Kostenis E, Bouvier M, Schulte G, Hoffmann C. FZD is a Gα-coupled receptor that exhibits the functional hallmarks of prototypical GPCRs. Science Signaling. 11. PMID 30514810 DOI: 10.1126/Scisignal.Aar5536  0.406
2018 Borroto-Escuela DO, Rodriguez D, Romero-Fernandez W, Kapla J, Jaiteh M, Ranganathan A, Lazarova T, Fuxe K, Carlsson J. Mapping the Interface of a GPCR Dimer: A Structural Model of the A Adenosine and D Dopamine Receptor Heteromer. Frontiers in Pharmacology. 9: 829. PMID 30214407 DOI: 10.3389/Fphar.2018.00829  0.429
2018 Jaiteh M, Zeifman A, Saarinen M, Svenningsson P, Brea JM, Loza MI, Carlsson J. Docking screens for dual inhibitors of disparate drug targets for Parkinson's disease. Journal of Medicinal Chemistry. PMID 29792714 DOI: 10.1021/Acs.Jmedchem.8B00204  0.565
2018 Rudling A, Orro A, Carlsson J. Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks. Journal of Chemical Information and Modeling. 58: 350-361. PMID 29308882 DOI: 10.1021/Acs.Jcim.7B00520  0.436
2017 Rudling A, Gustafsson R, Almlöf I, Homan EJ, Scobie M, Warpman Berglund U, Helleday T, Stenmark P, Carlsson J. Fragment-based discovery and optimization of enzyme inhibitors by docking of commercial chemical space. Journal of Medicinal Chemistry. PMID 28929756 DOI: 10.1021/Acs.Jmedchem.7B01006  0.532
2017 Männel B, Jaiteh M, Zeifman A, Randakova A, Möller D, Hübner H, Gmeiner P, Carlsson J. Structure-Guided Screening for Functionally Selective DDopamine Receptor Ligands from a Virtual Chemical Library. Acs Chemical Biology. 12: 2652-2661. PMID 28846380 DOI: 10.1021/Acschembio.7B00493  0.556
2017 Petersen J, Wright SC, Rodríguez D, Matricon P, Lahav N, Vromen A, Friedler A, Strömqvist J, Wennmalm S, Carlsson J, Schulte G. Agonist-induced dimer dissociation as a macromolecular step in G protein-coupled receptor signaling. Nature Communications. 8: 226. PMID 28790300 DOI: 10.1038/S41467-017-00253-9  0.389
2017 Matricon P, Ranganathan A, Warnick E, Gao ZG, Rudling A, Lambertucci C, Marucci G, Ezzati A, Jaiteh M, Dal Ben D, Jacobson KA, Carlsson J. Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site. Scientific Reports. 7: 6398. PMID 28743961 DOI: 10.1038/S41598-017-04905-0  0.593
2017 Strakova K, Matricon P, Yokota C, Arthofer E, Bernatik O, Rodriguez D, Arenas E, Carlsson J, Bryja V, Schulte G. The tyrosine Y250(2.39) in Frizzled 4 defines a conserved motif important for structural integrity of the receptor and recruitment of Disheveled. Cellular Signalling. PMID 28668722 DOI: 10.1016/J.Cellsig.2017.06.018  0.339
2017 Borroto-Escuela DO, Carlsson J, Ambrogini P, Narváez M, Wydra K, Tarakanov AO, Li X, Millón C, Ferraro L, Cuppini R, Tanganelli S, Liu F, Filip M, Diaz-Cabiale Z, Fuxe K. Understanding the Role of GPCR Heteroreceptor Complexes in Modulating the Brain Networks in Health and Disease. Frontiers in Cellular Neuroscience. 11: 37. PMID 28270751 DOI: 10.3389/Fncel.2017.00037  0.316
2016 Ranganathan A, Heine P, Rudling A, Plückthun A, Kummer L, Carlsson J. Ligand discovery for a peptide-binding GPCR by structure-based screening of fragment- and lead-like chemical libraries. Acs Chemical Biology. PMID 28032980 DOI: 10.1021/Acschembio.6B00646  0.554
2016 Rodriguez D, Chakraborty S, Warnick E, Crane S, Gao ZG, O'Connor RD, Jacobson KA, Carlsson J. Structure-based screening of unchartered chemical space for atypical adenosine receptor agonists. Acs Chemical Biology. PMID 27439119 DOI: 10.1021/Acschembio.6B00357  0.659
2015 Carlsson J. Two steps forward, one step back: successes and failures in structure-based discovery of GPCR ligands. Springerplus. 4: L5. PMID 27386212 DOI: 10.1186/2193-1801-4-S1-L5  0.557
2015 Ranganathan A, Stoddart LA, Hill SJ, Carlsson J. Fragment-based discovery of subtype selective adenosine receptor ligands from homology models. Journal of Medicinal Chemistry. PMID 26592528 DOI: 10.1021/Acs.Jmedchem.5B01120  0.57
2015 Rodríguez D, Ranganathan A, Carlsson J. Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal Structures. Current Topics in Medicinal Chemistry. 15: 2484-503. PMID 26126906 DOI: 10.2174/1568026615666150701112853  0.574
2015 Rodríguez D, Gao ZG, Moss SM, Jacobson KA, Carlsson J. Molecular docking screening using agonist-bound GPCR structures: probing the A2A adenosine receptor. Journal of Chemical Information and Modeling. 55: 550-63. PMID 25625646 DOI: 10.1021/Ci500639G  0.664
2015 Lam VM, Rodríguez D, Zhang T, Koh EJ, Carlsson J, Salahpour A. Discovery of trace amine-associated receptor 1 ligands by molecular docking screening against a homology model Medchemcomm. 6: 2216-2223. DOI: 10.1039/C5Md00400D  0.554
2014 Ranganathan A, Dror RO, Carlsson J. Insights into the role of Asp79(2.50) in β2 adrenergic receptor activation from molecular dynamics simulations. Biochemistry. 53: 7283-96. PMID 25347607 DOI: 10.1021/Bi5008723  0.414
2014 Borroto-Escuela DO, Narvaez M, Di Palma M, Calvo F, Rodriguez D, Millon C, Carlsson J, Agnati LF, Garriga P, Díaz-Cabiale Z, Fuxe K. Preferential activation by galanin 1-15 fragment of the GalR1 protomer of a GalR1-GalR2 heteroreceptor complex. Biochemical and Biophysical Research Communications. 452: 347-53. PMID 25152404 DOI: 10.1016/J.Bbrc.2014.08.061  0.352
2014 Rodríguez D, Brea J, Loza MI, Carlsson J. Structure-based discovery of selective serotonin 5-HT(1B) receptor ligands. Structure (London, England : 1993). 22: 1140-51. PMID 25043551 DOI: 10.1016/J.Str.2014.05.017  0.517
2014 Rodríguez D, Ranganathan A, Carlsson J. Strategies for improved modeling of GPCR-drug complexes: blind predictions of serotonin receptors bound to ergotamine. Journal of Chemical Information and Modeling. 54: 2004-21. PMID 25030302 DOI: 10.1021/Ci5002235  0.514
2013 Chen D, Ranganathan A, IJzerman AP, Siegal G, Carlsson J. Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A(2A) adenosine receptor. Journal of Chemical Information and Modeling. 53: 2701-14. PMID 23971943 DOI: 10.1021/Ci4003156  0.526
2013 Heusser SA, Howard RJ, Borghese CM, Cullins MA, Broemstrup T, Lee US, Lindahl E, Carlsson J, Harris RA. Functional validation of virtual screening for novel agents with general anesthetic action at ligand-gated ion channels. Molecular Pharmacology. 84: 670-8. PMID 23950219 DOI: 10.1124/Mol.113.087692  0.468
2013 Benod C, Carlsson J, Uthayaruban R, Hwang P, Irwin JJ, Doak AK, Shoichet BK, Sablin EP, Fletterick RJ. Structure-based discovery of antagonists of nuclear receptor LRH-1. The Journal of Biological Chemistry. 288: 19830-44. PMID 23667258 DOI: 10.1074/Jbc.M112.411686  0.625
2012 Carlsson J, Tosh DK, Phan K, Gao ZG, Jacobson KA. Structure-activity relationships and molecular modeling of 1,2,4-triazoles as adenosine receptor antagonists. Acs Medicinal Chemistry Letters. 3: 715-720. PMID 23342198 DOI: 10.1021/Ml300097G  0.543
2011 Carlsson J, Coleman RG, Setola V, Irwin JJ, Fan H, Schlessinger A, Sali A, Roth BL, Shoichet BK. Ligand discovery from a dopamine D3 receptor homology model and crystal structure. Nature Chemical Biology. 7: 769-78. PMID 21926995 DOI: 10.1038/Nchembio.662  0.672
2010 Carlsson J, Yoo L, Gao ZG, Irwin JJ, Shoichet BK, Jacobson KA. Structure-based discovery of A2A adenosine receptor ligands. Journal of Medicinal Chemistry. 53: 3748-55. PMID 20405927 DOI: 10.1021/Jm100240H  0.707
2009 Wallin G, Nervall M, Carlsson J, Åqvist J. Charges for Large Scale Binding Free Energy Calculations with the Linear Interaction Energy Method. Journal of Chemical Theory and Computation. 5: 380-95. PMID 26610112 DOI: 10.1021/Ct800404F  0.346
2008 Carlsson J, Boukharta L, Aqvist J. Combining docking, molecular dynamics and the linear interaction energy method to predict binding modes and affinities for non-nucleoside inhibitors to HIV-1 reverse transcriptase. Journal of Medicinal Chemistry. 51: 2648-56. PMID 18410085 DOI: 10.1021/Jm7012198  0.416
2008 Nervall M, Hanspers P, Carlsson J, Boukharta L, Aqvist J. Predicting binding modes from free energy calculations. Journal of Medicinal Chemistry. 51: 2657-67. PMID 18410080 DOI: 10.1021/Jm701218J  0.387
2007 Almlöf M, Carlsson J, Åqvist J. Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies. Journal of Chemical Theory and Computation. 3: 2162-75. PMID 26636209 DOI: 10.1021/Ct700106B  0.314
2007 Henriksson LM, Unge T, Carlsson J, Aqvist J, Mowbray SL, Jones TA. Structures of Mycobacterium tuberculosis 1-deoxy-D-xylulose-5-phosphate reductoisomerase provide new insights into catalysis. The Journal of Biological Chemistry. 282: 19905-16. PMID 17491006 DOI: 10.1074/Jbc.M701935200  0.362
2006 Carlsson J, Aqvist J. Calculations of solute and solvent entropies from molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 8: 5385-95. PMID 17119645 DOI: 10.1039/B608486A  0.35
2006 Carlsson J, Andér M, Nervall M, Aqvist J. Continuum solvation models in the linear interaction energy method. The Journal of Physical Chemistry. B. 110: 12034-41. PMID 16800513 DOI: 10.1021/Jp056929T  0.362
2005 Carlsson J, Aqvist J. Absolute and relative entropies from computer simulation with applications to ligand binding. The Journal of Physical Chemistry. B. 109: 6448-56. PMID 16851719 DOI: 10.1021/Jp046022F  0.316
Show low-probability matches.