Jigsaw puzzles at atomic resolution: Computational design of GPCR drugs from fragments

Publications

Structure-Based Discovery of Negative Allosteric Modulators of the Metabotropic Glutamate Receptor 5

Auteurs: Stefanie Kampen, David Rodríguez, Morten Jørgensen, Monika Kruszyk-Kujawa, Xinyan Huang, Michael Collins, Noel Boyle, Damien Maurel, Axel Rudling, Guillaume Lebon, Jens Carlsson
Publié dans: ACS Chemical Biology, 2022, ISSN 1554-8929
Éditeur: American Chemical Society
DOI: 10.1021/acschembio.2c00234

Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

Auteurs: Andreas Luttens, Hjalmar Gullberg, Eldar Abdurakhmanov, Duy Duc Vo, Dario Akaberi, Vladimir O. Talibov, Natalia Nekhotiaeva, Laura Vangeel, Steven De Jonghe, Dirk Jochmans, Janina Krambrich, Ali Tas, Bo Lundgren, Ylva Gravenfors, Alexander J. Craig, Yoseph Atilaw, Anja Sandström, Lindon W. K. Moodie, Åke Lundkvist, Martijn J. van Hemert, Johan Neyts, Johan Lennerstrand, Jan Kihlberg, Kristian Sa
Publié dans: Journal of the American Chemical Society, 2022, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/jacs.1c08402

Structure-Based Virtual Screening for Ligands of G Protein–Coupled Receptors: What Can Molecular Docking Do for You?

Auteurs: Flavio Ballante, Albert J Kooistra, Stefanie Kampen, Chris de Graaf, Jens Carlsson
Publié dans: Pharmacological Reviews, 2021, ISSN 0031-6997
Éditeur: American Society for Pharmacology and Experimental Therapeutics
DOI: 10.1124/pharmrev.120.000246

Structure-based virtual screening discovers potent and selective adenosine A1 receptor antagonists

Auteurs: Pierre Matricon, Anh TN Nguyen, Duc Duy Vo , Jo-Anne Baltos, Mariama Jaiteh, Andreas Luttens, Stefanie Kampen, Arthur Christopoulos, Jan Kihlberg, Lauren Therese May, Jens Carlsson
Publié dans: European Journal of Medicinal Chemistry, 2023, ISSN 0223-5234
Éditeur: Elsevier BV
DOI: 10.1016/j.ejmech.2023.115419

Structure‐Guided Design of G‐Protein‐Coupled Receptor Polypharmacology

Auteurs: Stefanie Kampen, Duc Duy Vo, Xiaoqun Zhang, Nicolas Panel, Yunting Yang, Mariama Jaiteh, Pierre Matricon, Per Svenningsson, Jose Brea, Maria Isabel Loza, Jan Kihlberg, Jens Carlsson
Publié dans: Angewandte Chemie International Edition, 2021, ISSN 1433-7851
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202101478

A practical guide to large-scale docking

Auteurs: Brian J Bender, Stefan Gahbauer, Andreas Luttens, Jiankun Lyu, Chase M Webb, Reed M Stein, Elissa A Fink, Trent E Balius, Jens Carlsson, John J Irwin, Brian K Shoichet
Publié dans: Nature Protocols, 2021, ISSN 1754-2189
Éditeur: Nature Publishing Group
DOI: 10.1038/s41596-021-00597-z

Fragment-based design of selective GPCR ligands guided by free energy simulations.

Auteurs: Pierre Matricon, Duc Duy Vo, Zhan-Guo Gao, Jan Kihlberg, Kenneth A. Jacobson, Jens Carlsson
Publié dans: Chemical Communications, 2021, ISSN 1359-7345
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d1cc03202j

Ligand design by targeting a binding site water

Auteurs: Pierre Matricon, R Rama Suresh, Zhan-Guo Gao, Nicolas Panel, Kenneth A Jacobson, Jens Carlsson
Publié dans: Chemical Science, 2021, ISSN 2041-6520
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0sc04938g

Docking Screens for Dual Inhibitors of Disparate Drug Targets for Parkinson’s Disease

Auteurs: Mariama Jaiteh, Alexey Zeifman, Marcus Saarinen, Per Svenningsson, Jose Bréa, Maria Isabel Loza, Jens Carlsson
Publié dans: Journal of Medicinal Chemistry, Numéro 61/12, 2018, Page(s) 5269-5278, ISSN 0022-2623
Éditeur: American Chemical Society
DOI: 10.1021/acs.jmedchem.8b00204

Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks

Auteurs: Axel Rudling, Adolfo Orro, Jens Carlsson
Publié dans: Journal of Chemical Information and Modeling, Numéro 58/2, 2018, Page(s) 350-361, ISSN 1549-9596
Éditeur: American Chemical Society
DOI: 10.1021/acs.jcim.7b00520

Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling

Auteurs: Amanda J. Kennedy, Flavio Ballante, Johan R. Johansson, Graeme Milligan, Linda Sundström, Anneli Nordqvist, Jens Carlsson
Publié dans: ACS Pharmacology & Translational Science, Numéro 1/2, 2018, Page(s) 119-133, ISSN 2575-9108
Éditeur: American Chemical Society
DOI: 10.1021/acsptsci.8b00019

The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling

Auteurs: Martha E Sommer, Jana Selent, Jens Carlsson, Chris De Graaf, David E Gloriam, Gyorgy M Keseru, Mickey Kosloff, Stefan Mordalski, Aurelien Rizk, Mette M Rosenkilde, Eddy Sotelo, Johanna KS Tiemann, Andrew Tobin, Nina Vardjan, Maria Waldhoer, Peter Kolb
Publié dans: ACS Pharmacology and Translational Science, 2020, ISSN 2575-9108
Éditeur: American Chemical Society
DOI: 10.1021/acsptsci.0c00024

Docking Finds GPCR Ligands in Dark Chemical Matter

Auteurs: Flavio Ballante, Axel Rudling, Alexey Zeifman, Andreas Luttens, Duy Duc Vo, John J. Irwin, Jan Kihlberg, Jose Brea, Maria Isabel Loza, and Jens Carlsson
Publié dans: Journal of Medicinal Chemistry, 2019, ISSN 0022-2623
Éditeur: American Chemical Society
DOI: 10.1021/acs.jmedchem.9b01560

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