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  1. Article

    Open Access

    Splitting chemical structure data sets for federated privacy-preserving machine learning

    With the increase in applications of machine learning methods in drug design and related fields, the challenge of designing sound test sets becomes more and more prominent. The goal of this challenge is to hav...

    Jaak Simm, Lina Humbeck, Adam Zalewski, Noe Sturm… in Journal of Cheminformatics (2021)

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  2. No Access

    Article

    Diversifying chemical libraries with generative topographic map**

    Generative topographic map** was used to investigate the possibility to diversify the in-house compounds collection of Boehringer Ingelheim (BI). For this purpose, a 2D map covering the relevant chemical spa...

    Arkadii Lin, Bernd Beck, Dragos Horvath… in Journal of Computer-Aided Molecular Design (2020)

  3. No Access

    Article

    Multi-task generative topographic map** in virtual screening

    The previously reported procedure to generate “universal” Generative Topographic Maps (GTMs) of the drug-like chemical space is in practice a multi-task learning process, in which both operational GTM paramete...

    Arkadii Lin, Dragos Horvath, Gilles Marcou… in Journal of Computer-Aided Molecular Design (2019)

  4. No Access

    Article

    The impact of data integrity on decision making in early lead discovery

    Data driven decision making is a key element of today’s pharmaceutical research, including early drug discovery. It comprises questions like which target to pursue, which chemical series to pursue, which compo...

    Bernd Beck, Daniel Seeliger, Jan M. Kriegl in Journal of Computer-Aided Molecular Design (2015)

  5. No Access

    Article

    Industrial applications of in silico ADMET

    Quantitative structure activity relationship (QSAR) modeling has been in use for several decades now. One branch of it, in silico ADMET, became more and more important since the late 1990s as studies indicated...

    Bernd Beck, Tim Geppert in Journal of Molecular Modeling (2014)

  6. No Access

    Article

    A support vector machine approach to classify human cytochrome P450 3A4 inhibitors

    The cytochrome P450 (CYP) enzyme superfamily plays a major role in the metabolism of commercially available drugs. Inhibition of these enzymes by a drug may result in a plasma level increase of another drug, t...

    Jan M. Kriegl, Thomas Arnhold, Bernd Beck… in Journal of Computer-Aided Molecular Design (2005)

  7. No Access

    Article

    A Semiempirical QM/MM Implementation and its Application to the Absorption of Organic Molecules in Zeolites

    An intermolecular hybrid semiempirical MO/molecular mechanics technique is described. The model allows polarisation of the quantum mechanical molecule(s), but not of the molecular mechanics part and is shown t...

    Timothy Clark, Alexander Alex, Bernd Beck, Peter Gedeck… in Molecular modeling annual (1999)

  8. No Access

    Article

    Some biological applications of semiempirical MO theory

    Bernd Beck, Timothy Clark in Perspectives in Drug Discovery and Design (1998)

  9. No Access

    Chapter

    Some Biological Applications of Semiempirical MO Theory

    Bernd Beck, Timothy Clark in 3D QSAR in Drug Design (1998)

  10. No Access

    Article

    Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network

    A back-propagation artificial neural net has been trained to estimate logP values of a large range of organic molecules from the results of AM1 and PM3 semiempirical MO calculations. The input descriptors incl...

    Andreas Breindl, Bernd Beck, Timothy Clark, Robert C. Glen in Molecular modeling annual (1997)

  11. No Access

    Article

    A Detailed Study of VESPA Electrostatic Potential-Derived Atomic Charges

    VESPA, an improved semiempirical method for the calculation of electrostatic potential-derived atomic charges has been tested. It is shown that this approach is even less dependent upon molecular orientation ...

    Bernd Beck, Timothy Clark, Robert C. Glen in Molecular modeling annual (1995)