Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A2A Adenosine Receptor. - Dan Chen; Anirudh Ranganathan; Adriaan P. IJzerman; Gregg Siegal; Jens Carlsson (J. Chem. Inf. Model., 2013)

Strategies for Improved Modeling of GPCR-Drug Complexes: Blind Predictions of Serotonin Receptors Bound to Ergotamine. - David Rodríguez 003; Anirudh Ranganathan; Jens Carlsson (J. Chem. Inf. Model., 2014)

Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A2A Adenosine Receptor. - David Rodríguez 003; Zhang-Guo Gao; Steven M. Moss; Kenneth A. Jacobson; Jens Carlsson (J. Chem. Inf. Model., 2015)

Prediction of Ordered Water Molecules in Protein Binding Sites from Molecular Dynamics Simulations: The Impact of Ligand Binding on Hydration Networks. - Axel Rudling; Adolfo Orro; Jens Carlsson (J. Chem. Inf. Model., 2018)

Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity. - Mariama Jaiteh; Ismael Rodriguez-Espigares; Jana Selent; Jens Carlsson (PLoS Comput. Biol., 2020)

Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models? - Jon Kapla; Ismael Rodriguez-Espigares; Flavio Ballante; Jana Selent; Jens Carlsson (PLoS Comput. Biol., 2021)

Rapid traversal of vast chemical space using machine learning-guided docking screens. - Andreas Luttens; Israel Cabeza de Vaca; Leonard Sparring; José M. Brea; Antón Leandro Martínez; Nour Aldin Kahlous; Dmytro S. Radchenko; Yurii S. Moroz; María Isabel Loza; Ulf Norinder; Jens Carlsson (Nat. Comput. Sci., 2025)