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Software & Databases


    The Screenable Chemical Universe Based on Intuitive Data OrganizatiOn (J. Chem. Inf. Model. 2015, 55, 1824-1835, [pdf]) is accessible here.
    For automatic extensions of known (fragment-sized) ligands, PINGUI (J. Med. Chem. 2018, 61, 1118-1129, [pdf]) is available.

  • PrenDB

    Our database cataloging reactions of prenyltransferases and predicting prenylation sites (J. Biol. Chem. 2017, 292, 4003-4021, [pdf]) can be found at this link.

  • DAIM - a program to generate fragments

    We are developing and maintaining DAIM (Decomposition And Identification of Molecules), a program for fragment generation in the context of fragment-based docking and analysis of molecule libraries. For more information and potential other uses of DAIM see the manual or reference [4]. We are always happy about bug reports, but please consider reading this how-to by Simon Tatham before.
    On September 7, 2009 DAIM 5.3 has been released. The update contains several improvements and allows more user choices with respect to the bonds that DAIM cuts. Essentially, it is now possible to override all of the default unbreakable bond definitions. To obtain it, please go to the download page.