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Journal Articles
- 2018
[j10]Sabrina Jaeger
, Simone Fulle, Samo Turk:
Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition. J. Chem. Inf. Model. 58(1): 27-35 (2018)- 2017
- [j9]Sameh Eid, Samo Turk, Andrea Volkamer, Friedrich Rippmann, Simone Fulle:
KinMap: a web-based tool for interactive navigation through human kinome data. BMC Bioinform. 18(1): 16:1-16:6 (2017) - [j8]Samo Turk, Benjamin Merget, Friedrich Rippmann, Simone Fulle:
Coupling Matched Molecular Pairs with Machine Learning for Virtual Compound Optimization. J. Chem. Inf. Model. 57(12): 3079-3085 (2017) - 2016
- [j7]Andrea Volkamer, Sameh Eid, Samo Turk, Friedrich Rippmann, Simone Fulle:
Identification and Visualization of Kinase-Specific Subpockets. J. Chem. Inf. Model. 56(2): 335-346 (2016) - 2015
- [j6]Andrea Volkamer, Sameh Eid, Samo Turk, Sabrina Jaeger, Friedrich Rippmann, Simone Fulle:
Pocketome of Human Kinases: Prioritizing the ATP Binding Sites of (Yet) Untapped Protein Kinases for Drug Discovery. J. Chem. Inf. Model. 55(3): 538-549 (2015) - 2014
- [j5]Gianluigi Lauro, Noelia Ferruz, Simone Fulle, Matt J. Harvey, Paul W. Finn, Gianni De Fabritiis:
Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods. J. Chem. Inf. Model. 54(8): 2185-2189 (2014) - 2013
- [j4]Simone Fulle, Chrislaine Withers-Martinez, Michael J. Blackman, Garrett M. Morris, Paul W. Finn:
Molecular Determinants of Binding to the Plasmodium Subtilisin-like Protease 1. J. Chem. Inf. Model. 53(3): 573-583 (2013) - 2012
- [j3]Simone Fulle, M. Stuart Armstrong, Paul W. Finn, Garrett M. Morris:
Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening. J. Cheminformatics 4(S-1): 7 (2012) - 2011
- [j2]Simone Fulle, Holger Gohlke:
Constraint counting on RNA and ribosomal structures: linking flexibility and function. J. Cheminformatics 3(S-1): 11 (2011) - 2010
- [j1]Simone Fulle, Nina Alexandra Christ, Eva Kestner, Holger Gohlke:
HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical Simulations. J. Chem. Inf. Model. 50(8): 1489-1501 (2010)
Coauthor Index
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