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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

724

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1

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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

Version 1 posted 19 November 2020

1,180

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Theoretical and Computational Chemistry

Working Paper

Deep interactome learning for de novo drug design

Kenneth Atz, Leandro Cotos Muñoz, Clemens Isert, Maria Håkansson, Dorota Focht, David F. Nippa, Mattis Hilleke, Michael Iff, Jann Ledergerber, Carl C. G. Schiebroek, Jan A. Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider

Version 1 posted 19 September 2023

1,055

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Baricitinib and tofacitinib off-target profile, with a focus on Alzheimer’s disease

Maria Luisa Faquetti, Laura Slappendel, Hélène Bigonne, Georg Aichinger, Francesca Grisoni, Petra Schneider, Gisbert Schneider, Andrea Burden, Shana Sturla

Version 1 posted 03 August 2023

319

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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

1,261

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Theoretical and Computational Chemistry

Working Paper

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

1,300

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3

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

1,209

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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

2,643

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3

Citations

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

671

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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

Version 1 posted 07 November 2019

1,273

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3

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Refine Search

14 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

Deep interactome learning for de novo drug design

Baricitinib and tofacitinib off-target profile, with a focus on Alzheimer’s disease

Graph transformer neural network for chemical reactivity prediction

Simple User-Friendly Reaction Format

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

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

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

14 results in Authors: Gisbert Schneider