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Works (23)

Combining <i>de novo</i> molecular design with semiempirical protein–ligand binding free energy calculation

RSC Advances
2024 | Journal article
Part of ISSN: 2046-2069
Contributors: Michael Iff; Kenneth Atz; Clemens Isert; Irene Pachon-Angona; Leandro Cotos; Mattis Hilleke; Jan A. Hiss; Gisbert Schneider
Source: Self-asserted source
Kenneth Atz

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

RSC Advances
2024 | Journal article
Contributors: Clemens Isert; Kenneth Atz; Sereina Riniker; Gisbert Schneider
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Crossref

Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry

RSC Medicinal Chemistry
2024 | Journal article
Contributors: Kenneth Atz; David F. Nippa; Alex T. Müller; Vera Jost; Andrea Anelli; Michael Reutlinger; Christian Kramer; Rainer E. Martin; Uwe Grether; Gisbert Schneider et al.
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Crossref

Protein Binding Site Representation in Latent Space

Molecular Informatics
2024-12-18 | Journal article
Contributors: Frederieke Lohmann; Stephan Allenspach; Kenneth Atz; Carl C. G. Schiebroek; Jan A. Hiss; Gisbert Schneider
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Crossref

Simple User-Friendly Reaction Format

2024-05-07 | Preprint
Contributors: David F. Nippa; Alex Müller; Kenneth Atz; David B. Konrad; Uwe Grether; Dr. Rainer E. Martin; Gisbert Schneider
Source: Self-asserted source
Kenneth Atz

Prospective de novo drug design with deep interactome learning

Nature Communications
2024-04-22 | Journal article
Contributors: Kenneth Atz; Leandro Cotos; Clemens Isert; Maria Håkansson; Dorota Focht; Mattis Hilleke; David F. Nippa; Michael Iff; Jann Ledergerber; Carl C. G. Schiebroek et al.
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Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

Nature Chemistry
2024-02 | Journal article
Part of ISSN: 1755-4330
Part of ISSN: 1755-4349
Contributors: David F. Nippa; Kenneth Atz; Remo Hohler; Alex Müller; Andreas Marx; Christian Bartelmus; Georg Wuitschik; Irene Marzuoli; Vera Jost; Jens Wolfard et al.
Source: Self-asserted source
Kenneth Atz

Identifying opportunities for late-stage C-H alkylation with high-throughput experimentation and in silico reaction screening

Communications Chemistry
2023-11-20 | Journal article
Part of ISSN: 2399-3669
Contributors: David F. Nippa; Kenneth Atz; Alex Müller; Jens Wolfard; Clemens Isert; Martin Binder; Oliver Scheidegger; David Konrad; Uwe Grether; Dr. Rainer E. Martin et al.
Source: Self-asserted source
Kenneth Atz

Deep interactome learning for de novo drug design

2023-09-19 | Preprint
Contributors: Kenneth Atz; Leandro Cotos Muñoz; Clemens Isert; Maria Håkansson; Dorota Focht; David F. Nippa; Mattis Hilleke; Michael Iff; Jann Ledergerber; Carl C. G. Schiebroek et al.
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Crossref

G-PLIP: Knowledge graph neural network for structure-free protein-ligand bioactivity prediction

2023-09-05 | Preprint
Contributors: Simon J. Crouzet; Anja Maria Lieberherr; Kenneth Atz; Tobias Nilsson; Lisa Sach-Peltason; Alex T. Müller; Matteo Dal Peraro; Jitao David Zhang
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Crossref

Graph transformer neural network for chemical reactivity prediction

2023-05-16 | Preprint
Contributors: David F. Nippa; Kenneth Atz; Alex T. Müller; Jens Wolfard; Clemens Isert; Martin Binder; Oliver Scheidegger; David B. Konrad; Uwe Grether; Rainer E. Martin et al.
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Crossref

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

Nature Communications
2023-01-07 | Journal article
Contributors: Michael Moret; Irene Pachon Angona; Leandro Cotos; Shen Yan; Kenneth Atz; Cyrill Brunner; Martin Baumgartner; Francesca Grisoni; Gisbert Schneider
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Crossref

Δ-Quantum machine-learning for medicinal chemistry

Physical Chemistry Chemical Physics
2022 | Journal article
Contributors: Kenneth Atz; Clemens Isert; Markus N. A. Böcker; José Jiménez-Luna; Gisbert Schneider
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Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

2022-11-15 | Preprint
Contributors: David F. Nippa; Kenneth Atz; Remo Hohler; Alex T. Müller; Andreas Marx; Christian Bartelmus; Georg Wuitschik; Irene Marzuoli; Vera Jost; Jens Wolfard et al.
Source: check_circle
Crossref

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

2022-10-18 | Preprint
Contributors: David F. Nippa; Kenneth Atz; Remo Hohler; Alex T. Müller; Andreas Marx; Christian Bartelmus; Georg Wuitschik; Irene Marzuoli; Vera Jost; Jens Wolfard et al.
Source: check_circle
Crossref

QMugs, quantum mechanical properties of drug-like molecules

Scientific Data
2022-06-07 | Journal article
Contributors: Clemens Isert; Kenneth Atz; José Jiménez-Luna; Gisbert Schneider
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Crossref

Δ-Quantum machine learning for medicinal chemistry

2021-12-20 | Preprint
Contributors: Kenneth Atz; Clemens Isert; Markus N. A. Böcker; José Jiménez-Luna; Gisbert Schneider
Source: check_circle
Crossref

Δ-Quantum machine learning for medicinal chemistry

2021-12-20 | Preprint
Contributors: Kenneth Atz; Clemens Isert; Markus N. A. Böcker; José Jiménez-Luna; Gisbert Schneider
Source: check_circle
Crossref

Geometric deep learning on molecular representations

Nature Machine Intelligence
2021-12-15 | Journal article
Contributors: Kenneth Atz; Francesca Grisoni; Gisbert Schneider
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Crossref

Open-source Δ-quantum machine learning for medicinal chemistry

2021-09-03 | Preprint
Contributors: Kenneth Atz; Clemens Isert; Markus N. A. Böcker; José Jiménez-Luna; Gisbert Schneider
Source: check_circle
Crossref

Open-source Δ-quantum machine learning for medicinal chemistry

2021-09-03 | Other
Contributors: Kenneth Atz; Clemens Isert; Markus N. A. Böcker; José Jiménez-Luna; Gisbert Schneider
Source: check_circle
Crossref

Combining generative artificial intelligence and on-chip synthesis for de novo drug design

Science Advances
2021-06-11 | Journal article
Part of ISSN: 2375-2548
Contributors: Francesca Grisoni; Berend Huisman; Alexander Luke Button; Michael Moret; Kenneth Atz; Daniel Merk; Gisbert Schneider
Source: Self-asserted source
Kenneth Atz

Cannabinoid Receptor Type 2 Ligands: An Analysis of Granted Patents Since 2010

Pharmaceutical Patent Analyst
2021-05 | Journal article
Contributors: Benjamin Brennecke; Thais Gazzi; Kenneth Atz; Jürgen Fingerle; Pascal Kuner; Torsten Schindler; Guy de Weck; Marc Nazaré; Uwe Grether
Source: check_circle
Crossref

Peer review (6 reviews for 4 publications/grants)

Review activity for Communications chemistry. (1)
Review activity for Nature communications (2)
Review activity for Nature machine intelligence. (2)
Review activity for Nature synthesis. (1)