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14 results in Authors: Gisbert Schneider

Theoretical and Computational Chemistry

Working Paper

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Jose Jimenez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider

Version 1 posted 19 November 2020

1,199

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Biological and Medicinal Chemistry

Working Paper

Off-target profiling of tofacitinib and baricitinib by machine learning: a focus on thrombosis and viral infection.

Maria Luisa Faquetti, Francesca Grisoni, Petra Schneider, Gisbert Schneider, Andrea Burden

Version 1 posted 11 August 2021

550

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Biological and Medicinal Chemistry

Working Paper

Combining Generative Artificial Intelligence and On-Chip Synthesis for De Novo Drug Design

Francesca Grisoni, Berend Huisman, Alexander Button, Michael Moret, Kenneth Atz, Daniel Merk, Gisbert Schneider

Version 1 posted 30 December 2020

741

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Citations

Theoretical and Computational Chemistry

Working Paper

Beam Search Sampling for Molecular Design and Intrinsic Prioritization with Machine Intelligence

Michael Moret, Moritz Helmstädter, Francesca Grisoni, Gisbert Schneider, Daniel Merk

Version 1 posted 04 March 2021

767

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Citations

Biological and Medicinal Chemistry

Working Paper

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Michael Moret, Lukas Friedrich, Francesca Grisoni, Daniel Merk, Gisbert Schneider

Version 1 posted 07 November 2019

1,287

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Citations

Biological and Medicinal Chemistry

Working Paper

Leveraging molecular structure and bioactivity with chemical language models for drug design

Michael Moret, Francesca Grisoni, Cyrill Brunner, Gisbert Schneider

Version 1 posted 04 October 2021

1,227

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Theoretical and Computational Chemistry

Working Paper

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

2,661

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Citations

Theoretical and Computational Chemistry

Working Paper

Δ-Quantum machine learning for medicinal chemistry

Kenneth Atz, Clemens Isert, Markus N. A. Böcker, José Jiménez-Luna, Gisbert Schneider

Version 2 posted 20 December 2021

2,499

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Citations

Theoretical and Computational Chemistry

Working Paper

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

1,287

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Biological and Medicinal Chemistry

Working Paper

Perplexity-based molecule ranking and bias estimation of chemical language models

Michael Moret, Francesca Grisoni, Paul Katzberger, Gisbert Schneider

Version 2 posted 28 October 2021

680

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14 results in Gisbert Schneider in Authors: Gisbert Schneider

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Off-target profiling of tofacitinib and baricitinib by machine learning: a focus on thrombosis and viral infection.

Combining Generative Artificial Intelligence and On-Chip Synthesis for De Novo Drug Design

Beam Search Sampling for Molecular Design and Intrinsic Prioritization with Machine Intelligence

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Leveraging molecular structure and bioactivity with chemical language models for drug design

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

Δ-Quantum machine learning for medicinal chemistry

Graph transformer neural network for chemical reactivity prediction

Perplexity-based molecule ranking and bias estimation of chemical language models

14 results in Authors: Gisbert Schneider