Search

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

1,178

Downloads

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

718

Downloads

1

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

316

Downloads

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

669

Downloads

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

1,200

Downloads

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

543

Downloads

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

2,640

Downloads

3

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

2,484

Downloads

2

Citations

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

1,049

Downloads

2

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

1,268

Downloads

3

Citations

Refine Search

14 results in Gisbert Schneider in Authors: Gisbert Schneider

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment

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

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

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

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

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

Deep interactome learning for de novo drug design

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

14 results in Authors: Gisbert Schneider