| Year |
Citation |
Score |
| 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 |
0.808 |
|
| 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 |
0.377 |
|
| 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 |
0.797 |
|
| 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 |
0.754 |
|
| 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 |
0.439 |
|
| 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 |
0.788 |
|
| 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 |
0.774 |
|
| 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 |
0.494 |
|
| 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 |
0.695 |
|
| 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 |
0.553 |
|
| 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 |
0.754 |
|
| 2021 |
Draper-Joyce CJ, Bhola R, Wang J, Bhattarai A, Nguyen ATN, Cowie-Kent I, O'Sullivan K, Chia LY, Venugopal H, Valant C, Thal DM, Wootten D, Panel N, Carlsson J, Christie MJ, et al. Positive allosteric mechanisms of adenosine A receptor-mediated analgesia. Nature. PMID 34497422 DOI: 10.1038/s41586-021-03897-2 |
0.303 |
|
| 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 |
0.774 |
|
| 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 |
0.445 |
|
| 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 |
0.384 |
|
| 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 |
0.441 |
|
| 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 |
0.512 |
|
| 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 |
0.568 |
|
| 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 |
0.661 |
|
| 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 |
0.523 |
|
| 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 |
0.651 |
|
| 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 |
0.537 |
|
| 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 |
0.467 |
|
| 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 |
0.776 |
|
| 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 |
0.403 |
|
| 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 |
0.765 |
|
| 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 |
0.413 |
|
| 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 |
0.444 |
|
| 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 |
0.539 |
|
| 2018 |
Borroto-Escuela DO, Wydra K, Li X, Rodriguez D, Carlsson J, Jastrzębska J, Filip M, Fuxe K. Disruption of A2AR-D2R Heteroreceptor Complexes After A2AR Transmembrane 5 Peptide Administration Enhances Cocaine Self-Administration in Rats. Molecular Neurobiology. PMID 29383683 DOI: 10.1007/S12035-018-0887-1 |
0.302 |
|
| 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 |
0.447 |
|
| 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 |
0.496 |
|
| 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 |
0.55 |
|
| 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 |
0.399 |
|
| 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 |
0.592 |
|
| 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 |
0.35 |
|
| 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 |
0.324 |
|
| 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 |
0.523 |
|
| 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 |
0.628 |
|
| 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 |
0.551 |
|
| 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 |
0.556 |
|
| 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 |
0.563 |
|
| 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 |
0.658 |
|
| 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 |
0.54 |
|
| 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 |
0.429 |
|
| 2014 |
Borroto-Escuela DO, Narvaez M, Di Palma M, Calvo F, Rodriguez D, Millon C, Carlsson J, Agnati LF, Garriga P, DÃaz-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 |
0.362 |
|
| 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 |
0.521 |
|
| 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 |
0.493 |
|
| 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 |
0.471 |
|
| 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 |
0.63 |
|
| 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 |
0.548 |
|
| 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 |
0.673 |
|
| 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 |
0.348 |
|
| 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 |
0.419 |
|
| 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 |
0.397 |
|
| 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 |
0.318 |
|
| 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 |
0.363 |
|
| 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 |
0.366 |
|
| 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 |
0.379 |
|
| 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 |
0.32 |
|
| Show low-probability matches. |