HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical Simulations. - Simone Fulle; Nina Alexandra Christ; Eva Kestner; Holger Gohlke (J. Chem. Inf. Model., 2010)

Constraint counting on RNA and ribosomal structures: linking flexibility and function. - Simone Fulle; Holger Gohlke (J. Cheminformatics, 2011)

Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening. - Simone Fulle; M. Stuart Armstrong; Paul W. Finn; Garrett M. Morris (J. Cheminformatics, 2012)

Molecular Determinants of Binding to the Plasmodium Subtilisin-like Protease 1. - Simone Fulle; Chrislaine Withers-Martinez; Michael J. Blackman; Garrett M. Morris; Paul W. Finn (J. Chem. Inf. Model., 2013)

Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods. - Gianluigi Lauro; Noelia Ferruz; Simone Fulle; Matt J. Harvey; Paul W. Finn; Gianni De Fabritiis (J. Chem. Inf. Model., 2014)

Pocketome of Human Kinases: Prioritizing the ATP Binding Sites of (Yet) Untapped Protein Kinases for Drug Discovery. - Andrea Volkamer; Sameh Eid; Samo Turk; Sabrina Jaeger; Friedrich Rippmann; Simone Fulle (J. Chem. Inf. Model., 2015)

Identification and Visualization of Kinase-Specific Subpockets. - Andrea Volkamer; Sameh Eid; Samo Turk; Friedrich Rippmann; Simone Fulle (J. Chem. Inf. Model., 2016)

KinMap: a web-based tool for interactive navigation through human kinome data. - Sameh Eid; Samo Turk; Andrea Volkamer; Friedrich Rippmann; Simone Fulle (BMC Bioinform., 2017)

Coupling Matched Molecular Pairs with Machine Learning for Virtual Compound Optimization. - Samo Turk; Benjamin Merget; Friedrich Rippmann; Simone Fulle (J. Chem. Inf. Model., 2017)

Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition. - Sabrina Jaeger; Simone Fulle; Samo Turk (J. Chem. Inf. Model., 2018)