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Biological and Medicinal Chemistry

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Organic Chemistry

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Physical Chemistry

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Theoretical and Computational Chemistry

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Geometric deep learning

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4 results in Keywords: Geometric deep learning

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

1,261

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Theoretical and Computational Chemistry

A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

Oscar Méndez-Lucio, Mazen Ahmad, Ehecatl Antonio del Rio-Chanona, Jörg Kurt Wegner

Version 1 posted 20 April 2021

5,397

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1

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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

2,643

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3

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Physical Chemistry

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider

Version 1 posted 03 July 2023

1,503

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2

Citations