Docking Ligands into Flexible and Solvated Macromolecules, 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy. - Eric Therrien; Nathanael Weill; Anna Tomberg; Christopher R. Corbeil; Devin Lee; Nicolas Moitessier (J. Chem. Inf. Model., 2014)

Elucidating Hyperconjugation from Electronegativity to Predict Drug Conformational Energy in a High Throughput Manner. - Zhaomin Liu; Joshua Pottel; Moeed Shahamat; Anna Tomberg; Paul Labute; Nicolas Moitessier (J. Chem. Inf. Model., 2016)

Reusability report: Learning the language of synthetic methods used in medicinal chemistry. - Jon Paul Janet; Anna Tomberg; Jonas Boström (Nat. Mach. Intell., 2021)

HSQC Spectra Simulation and Matching for Molecular Identification. - Martin Priessner; Richard J. Lewis; Magnus J. Johansson; Jonathan M. Goodman; Jon Paul Janet; Anna Tomberg (J. Chem. Inf. Model., 2024)