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


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

Author(s): Flavio Ballante, Albert J Kooistra, Stefanie Kampen, Chris de Graaf, Jens Carlsson
Published in: Pharmacological Reviews, 2021, ISSN 0031-6997
Publisher: American Society for Pharmacology and Experimental Therapeutics
DOI: 10.1124/pharmrev.120.000246

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

Author(s): 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
Published in: Angewandte Chemie International Edition, 2021, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202101478

A practical guide to large-scale docking

Author(s): 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
Published in: Nature Protocols, 2021, ISSN 1754-2189
Publisher: Nature Publishing Group
DOI: 10.1038/s41596-021-00597-z

Ligand design by targeting a binding site water

Author(s): Pierre Matricon, R Rama Suresh, Zhan-Guo Gao, Nicolas Panel, Kenneth A Jacobson, Jens Carlsson
Published in: Chemical Science, 2021, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0sc04938g

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

Author(s): Mariama Jaiteh, Alexey Zeifman, Marcus Saarinen, Per Svenningsson, Jose Bréa, Maria Isabel Loza, Jens Carlsson
Published in: Journal of Medicinal Chemistry, 61/12, 2018, Page(s) 5269-5278, ISSN 0022-2623
Publisher: 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

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

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

Author(s): Amanda J. Kennedy, Flavio Ballante, Johan R. Johansson, Graeme Milligan, Linda Sundström, Anneli Nordqvist, Jens Carlsson
Published in: ACS Pharmacology & Translational Science, 1/2, 2018, Page(s) 119-133, ISSN 2575-9108
Publisher: 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

Author(s): 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
Published in: ACS Pharmacology and Translational Science, 2020, ISSN 2575-9108
Publisher: American Chemical Society
DOI: 10.1021/acsptsci.0c00024

Docking Finds GPCR Ligands in Dark Chemical Matter

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