Publications

List of research articles published within the Volkamer Lab during the time at Charité. For additional/earlier publications refer to the Team section and click on any member profile.

    2020

  1. (2020). Revealing cytotoxic substructures in molecules using deep learning. Journal of Computer-Aided Molecular Design. DOI: 10.1007/s10822-020-00310-4.
  2. (2020). KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development. Journal of Cheminformatics 12(24). DOI: 10.1186/s13321-020-00422-x.
  3. 2019

  4. (2019). TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows. Journal of Chemical Information and Modeling 59(10):4083-4086. DOI: 10.1021/acs.jcim.9b00662.
    • Jens Schoene
    • Thais Gazzi
    • Peter Lindemann
    • Mathias Christmann
    • Andrea Volkamer
    • Marc Nazaré
    (2019). Probing 2H-Indazoles as Template for SGK1, Tie2 and SRC Kinase Inhibitors. ChemMedChem 14(16):1514-1527. DOI: 10.1002/cmdc.201900328.
    • Natalia Ernst
    • Konstantin Fackeldey
    • Andrea Volkamer
    • Oliver Opatz
    • Marcus Weber
    (2019). Computation of temperature-dependent dissociation rates of metastable protein-ligand complexes. Molecular Simulation 45(11):904-911. DOI: 10.1080/08927022.2019.1610949.
  5. (2019). TeachOpenCADD: a teaching platform for computer-aided drug design using open source packages and data. Journal of Cheminformatics 11(29). DOI: 10.1186/s13321-019-0351-x.
  6. (2019). Advances and Challenges in Computational Target Prediction. Journal of Chemical Information and Modeling 59(5):1728-1742. DOI: 10.1021/acs.jcim.8b00832.
  7. (2019). Oxazole-Bridged Combretastatin A-4 Derivatives with Tethered Hydroxamic Acids: Structure–Activity Relations of New Inhibitors of HDAC and/or Tubulin Function. International Journal of Molecular Sciences 20(2):338. DOI: 10.3390/ijms20020383.
  8. 2018

  9. (2018). Transition from Academia to Industry and Back. Journal of Chemical Information and Modeling 58(8):1469-1472. DOI: 10.1021/acs.jcim.8b00459.
  10. (2018). Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces. Molecules 23(8):1959. DOI: 10.3390/molecules23081959.
  11. (2018). Prediction, Analysis and Comparison of Active Sites. Applied Cheminformatics - Achievements and Future Opportunities. Wiley 2. DOI: 10.1016/bs.armc.2017.08.001.
  12. 2017

    • Stefan Bietz
    • Therese Inhester
    • Florian Lauck
    • Kai Sommer
    • Mathias M. von Behren
    • Rainer Fährrolfes
    • Florian Flachsenberg
    • Agnes Meyder
    • Eva Nittinger
    • Thomas Otto
    • Matthias Hilbig
    • Karen T. Schomburg
    • Andrea Volkamer
    • Matthias Rarey
    (2017). From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library. Journal of Biotechnology 261(10):207 - 214. DOI: 10.14573/altex.1712031.
  13. (2017). Kinase-Centric Computational Drug Development. Annual Reports in Medicinal Chemistry (Elsevier) 50:197 - 236. DOI: 10.1016/bs.armc.2017.08.001.
    • Rainer Fährrolfes
    • Stefan Bietz
    • Florian Flachsenberg
    • Agnes Meyder
    • Eva Nittinger
    • Thomas Otto
    • Andrea Volkamer
    • Matthias Rarey
    (2017). ProteinsPlus: a web portal for structure analysis of macromolecules. Nucleic Acids Research 45(W1):W337-W343. DOI: 10.1093/nar/gkx333.
    • Annemarie Lang
    • Andrea Volkamer
    • Laura Behm
    • Susanna Röblitz
    • Rainald Ehrig
    • Marlon Schneider
    • Liesbet Geris
    • Joerg Wichard
    • Frank Buttgereit
    (2017). In silico methods – Computational alternatives to animal testing. ALTEX - Alternatives to animal experimentation 35(1):126-128. DOI: 10.14573/altex.1712031.
  14. (2017). KinMap: a web-based tool for interactive navigation through human kinome data. BMC Bioinformatics 18(16). DOI: 10.1186/s12859-016-1433-7.