Discovery of a drug-like molecule for treatment of COVID-19. link
Virtual screening succeeds against the SARS-CoV-2 main protease. link
Promising molecule for treatment of COVID-19. link
From virtual screens to promising inhibitors of coronaviruses: An effort to develop an antiviral drug to treat COVID-19. link
April, 2022: Ivo Kabelka joins the group as a postdoctoral researcher.
February, 2022: Paper about discovering of SARS-CoV-2 inhibitors using ultra-large virtual screening was published in the Journal of the American Chemical Society. link
February, 2022: Paper about the importance of binding site hydration and flexibility for macrocyclic inhibitors of Keap1-Nrf2 was published in Journal of Medicinal Chemistry. link
December, 2021: Review about structure-based virtual screening was published in Pharmacological Reviews. link
November, 2021: AlejandroDíaz (PhD Student) joins the group!
October, 2021: The group received a 3.6 million SEK grant from The Swedish Research Council for research on GPCRs.
October, 2021: The group received a 6 million SEK grant from The Swedish Research Council for discovery of antiviral drugs against SARS-CoV-2.
October, 2021: A paper about designing of selective GPCR ligands using free energy simulations was just accepted in Chemical Communications.
September, 2021: New paper in Nature Protocols about the practical guidelines to preform large scale docking. link
September, 2021: New paper in Nature about a novel positive allosteric modulator of adenosine A1 receptor. link
April, 2021: Paper about the influence of molecular dynamics simulations on structural accuracy and screening performance against GPCRs was just accepted in PLOS Computational Biology.
April, 2021: New paper in Angewandte Chemie about integrated dual target ligands against A2A/D2 and their potential against parkinson disease. link
November, 2020: New paper in Chemical Science about the influence of binding sites water networks on ligand binding. link
September, 2020: New paper in PLoS Computational Biology about performance of screens on GPCR homology models. link
August, 2020: Israel Cabeza de Vaca Lopez joins the group as a postdoctoral researcher.
May, 2020: New paper in the British Journal of Pharmacology on Adenosine A2A receptor Antagonists. link
May, 2020: The group initiated research projects focused on discovery of antiviral drugs. Link [SV] / Link [EN]
January, 2020: New Paper in bioRxiv about agonist control of GPCR activation via microswitches. link
December, 2019: New Paper in Journal of Medicinal Chemistry about GPCR ligands in dark chemical matter. link
February, 2019 : New paper in Nature Communications about the regulation of receptor activation in Class F receptors. link
December, 2018 : New paper in Science Signaling about the Gαq-coupled receptor FZD5 that exhibits the functional hallmarks of prototypical GPCRs. link
November, 2018 : New paper in ACS Pharmacology & Translational Science about the Structural Characterization of Agonist Binding to Protease-Activated Receptor 2. link
July, 2018 : Our work is highlighted in an article in Technology Networks on Current Trends in Bispecifics, Dual-action and Combination Therapies. link
July, 2018 : New paper in Frontiers in Pharmacology about the structural model of the A2A adenosine and D2 dopamine receptor heteromer. link
June, 2018 : New paper in Journal of Medicinal Chemistry on Inhibitors of Disparate Drug Targets for Parkinson’s Disease. link
June, 2018 : New paper in Nature Chemical Biology on Membrane-bound Superoxide Oxidase. link
September, 2017 : New paper in J. Chem. Inf. Model. on the Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations. link
January, 2018 : Arnau Castan Bonastre (Project Student) and Jody Pacalon (Project Student) join the group !
November, 2017 : Nicholas Panel (Post Doc) joins the group !
November, 2017 : Andreas Luttens (PhD Student) joins the group !
September, 2017 : New paper in J Med Chem on Fragment-Based Discovery of Enzyme Inhibitors by Docking of Commercial Chemical Space. link
August, 2017 : New paper in ACS chemical biology on Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands. link
July, 2017 : New paper in Scientific Reports on Fragment optimisation using FEP calculations. link
June, 2017 : New paper in Nature Communications on Agonist-induced dimer dissociation in GPCR signalling.link
June, 2017 : New paper in Cellular signalling on Structural features in Frizzled 4 that are important for Disheveled recruitment.link
May, 2017 : New book chapter in Top Med Chem on Structure-based drug discovery of GPCR ligands. link
May, 2017 : Flavio Ballante (Postdoc) joins the group !
March, 2017 : Wilber Romero Fernandez (Postdoc) joins the group !
March, 2017 : Stefanie Kampen joins the group !
February 2017: Review paper in Frontiers in Cellular Neuroscience on the role of GPCR heteroreceptor complexes in Brain network modulation link
January, 2017 : New paper in ACS chemical biology on peptide-GPCRs and fragment-based lead discovery. link
December, 2016 : We are looking for postdoctoral researchers and PhD students! Please send a CV to Jens Carlsson if you are interested.
September, 2016 : Jon Kapla (Postdoc) joins the group !
July, 2016 : New paper in ACS Chem. Biol. on structure-based screening of synthetic library to discover novel Adenosine Receptor agonists. link
June, 2016 : Anirudh Ranganathan successfully defends his thesis! See photos.
March, 2016 : Jens Carlsson receives the Göran Gustafsson prize. link
January, 2016 : We need to recruit new postdoctoral researchers! More information under “opportunities”.
January, 2016 : Anirudh’s paper is recommended by F1000. link
January, 2016 : David Rodriguez moves to Lundbeck A/S. Congratulations to the job!
January, 2016 : Ennys Gheyouche (Master’s student) joins the group !
November, 2015 : New paper in J Med Chem on subtype selective fragments discovery against adenosine receptor using homology models. link
November, 2015 : Another paper in Med Chem Comm about the discovery of Trace Amine-Associated Receptor 1 ligands using molecular docking against a homology model. link
July, 2015 : The group moves to the dept. of Medicinal Chemistry at Uppsala University!
March, 2015 : Lena Kalinowsky (Project student) and Alexey Zeifman (Postdoc) join the group !
February, 2015 : New paper in JCIM on molecular docking screening against active-like conformations of the A2A adenosine receptor for agonists discovery. link
Adenosine Receptors : Present and Future Challenges will be held in March 2-3, 2015, at Uppsala University, Sweden. The workshop will bring together an international forum of experts in the fields of medicinal chemistry, pharmacology, physiology, and structural biology of the adenosine receptor family.
January, 2015 : Pierre Matricon (Master’s student) joins the group !
October, 2014 : New paper in Biochemistry on the activation mechanism of the adrenergic receptor. link
July, 2014 : Another paper in Structure. Our predictions in the GPCR Dock 2014 were among the top ranked for both the 5HT1B and 5HT2B receptors. Check out the assessment paper
July, 2014 : New paper in Structure about structure-based discovery of selective GPCR ligands. link
July, 2014 : New paper in JCIM summarizing our participation in the GPCR Dock assessment. link
July, 2014 : Congratulations to David and Anirudh for their top ranked homology models in the GPCR Dock 2013 assessment for the serotonin receptors. Assessment results
May, 2014 : David Rodriguez receives a postdoctoral research grant from the Lawski foundation!
May, 2014 : Aitakin Ezzati joins the group for a project !
January, 2014 : ArianÂ Eskafi joins the group for a project !
December, 2013 : Anirudh’s paper “Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A2A Adenosine Receptor” (link) is highlighted on the Practical Fragments Blog.
November, 2013 : David Rodriguez in news paper EL PROGRESO, title of article : La medecina del future link
November, 2013 : Jens receives a VR research grant for young researchers (4.2M SEK).
November, 2013 : Axel Rudling (PhD student) joins the group !
September, 2013 : Several new publications during the last few months. Check out our in silico fragment-based screening against the A2A Adenosine receptor in JCIM. link
November, 2012 : News article in Naturvetaren about out research group.
October, 2012 : David Rodriguez (Postdoc) and Marco Gerolin (Master’s student) join the group !
August, 2012 : New paper published in ACS Medicinal Chemistry letters.
September, 2011 : New publication in Nature Chemical Biology ! link
September, 2011 : First day at work at the dept. biophysics and biochemistry at Stockholm university.
August, 2011 : New publication in Structure ! The paper summarizes the results of the GPCR DOCK 2010 assessment. link
April, 2011 : We will move to the Department of Biochemistry and Biophysics at Stockholm University this summer (funded for another 3 years by the Knut and Alice Wallenberg foundation).
Feb, 2011 : The results of the GPCR DOCK 2010 competition have been announced. My blind prediction of the dopamine D3 receptor in complex with an antagonist was among the most accurate in the assessment.
May, 2010 : Our molecular docking screen against the Adenosine A2A receptor crystal structure is published in J Med Chem. link