Search

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

2,573

Downloads

3

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

275

Downloads

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

2,400

Downloads

2

Citations

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 1 posted 08 November 2023

779

Downloads

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

1,198

Downloads

3

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

1,071

Downloads

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

883

Downloads

2

Citations

Physical Chemistry

Working Paper

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

1,440

Downloads

2

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

1,077

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

610

Downloads

Refine Search

14 results in Gisbert Schneider in Authors: Gisbert Schneider

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

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

Δ-Quantum machine learning for medicinal chemistry

Simple User-Friendly Reaction Format

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

Graph transformer neural network for chemical reactivity prediction

Deep interactome learning for de novo drug design

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

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

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

14 results in Authors: Gisbert Schneider