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Rainer E. Martin

4 results in Authors: Rainer E. Martin

Theoretical and Computational Chemistry

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

David F. Nippa, Kenneth Atz, Remo Hohler, Alex T. Müller, Andreas Marx, Christian Bartelmus, Georg Wuitschik, Irene Marzuoli, Vera Jost, Jens Wolfard, Martin Binder, Antonia F. Stepan, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Version 2 posted 15 November 2022

2,734

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3

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Theoretical and Computational Chemistry

Simple User-Friendly Reaction Format

David F. Nippa, Alex T. Müller, Kenneth Atz, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Version 2 posted 07 May 2024

1,521

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3

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Theoretical and Computational Chemistry

Graph transformer neural network for chemical reactivity prediction

David F. Nippa, Kenneth Atz, Alex T. Müller, Jens Wolfard, Clemens Isert, Martin Binder, Oliver Scheidegger, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Version 1 posted 16 May 2023

1,398

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Biological and Medicinal Chemistry

Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization

David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, Hayley Binch, Markus Bürkler, Achi Haider, Dominik Heer, Remo Hochstrasser, Christian Kramer, Michael Reutlinger, Petra Schneider, Thierry Shema, Andreas Topp, Alexander Walter, Matthias B. Wittwer, Jens Wolfard, Bernd Kuhn, Mario van der Stelt, Rainer E. Martin, Uwe Grether, Gisbert Schneider

Version 2 posted 29 January 2025

1,264

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