Publications

  • 2022

    M. Rarey*, M. C. Nicklaus, W. Warr,
    Special Issue on Reaction Informatics and Chemical Space,
    J. Chem. Inf. Model. 2022, 62, 2009-2010.  DOI

    L. Howes (Ed.),
    Hunting for drugs in chemical space,
    C&EN - Chemical & Engineering News 2022, 100 (23), 20.
    With Front Cover of Issue 23 and Interview with atthias Rarey.  Link

    F. Strieth-Kalthoff,§ F. Sandfort,§ M. Kühnemund, F. R. Schäfer, H. Kuchen, F. Glorius,
    Machine Learning for Chemical Reactivity: The Importance of Failed Experiments,
    Angew. Chem. Int. Ed. 2022, 61,
    e202204647. DOI
    § These authors contributed equally

    Dedicated to the late Professor David A. Evans

    F. Jirasek, R. Bamler, S. Fellenz, M. Bortz, M. Kloft, S. Mandt, H. Hasse,
    Making thermodynamic models of mixtures predictive by machine learning: matrix completion of pair interactions,
    Chem. Sci. 2022, 13, 4854-4862. DOI