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9 results in Authors: Gisbert Schneider

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

609

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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

930

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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

242

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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

275

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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

846

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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

467

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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

412

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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

2,138

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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

2,165

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9 results in Gisbert Schneider in Authors: Gisbert Schneider

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

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

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

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

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

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

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

Δ-Quantum machine learning for medicinal chemistry

9 results in Authors: Gisbert Schneider