Gisbert Schneider (G Schneider, Petra Schneider)

Scopus Author ID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 64

Top Venues

Nature communications

Angewandte Chemie (International ed. in English)

ChemMedChem

Molecular informatics

Eidgenössische Technische Hochschule Zürich

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Eidgenössische Technische Hochschule Zürich

Switzerland

Full professor :: Chemistry and Applied Biosciences

Publications

Kenneth Atz, Leandro Cotos, Clemens Isert, Maria Håkansson, Dorota Focht, Mattis Hilleke, David F Nippa, Michael Iff, Jann Ledergerber, Carl C G Schiebroek, Valentina Romeo, Jan A Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider
Prospective de novo drug design with deep interactome learning. Nature communications 15 (1) (2024)
Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider
Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning. RSC advances 14 (7) (2024)
Maria Luisa Faquetti, Laura Slappendel, Hélène Bigonne, Francesca Grisoni, Petra Schneider, Georg Aichinger, Gisbert Schneider, Shana J Sturla, Andrea Michelle Burden
Baricitinib and tofacitinib off-target profile, with a focus on Alzheimer's disease. Alzheimer's & dementia (New York, N. Y.) 10 (1) (2024)
Maria Luisa Faquetti, Laura Slappendel, Hélène Bigonne, Francesca Grisoni, Petra Schneider, Georg Aichinger, Gisbert Schneider, Shana J Sturla, Andrea Michelle Burden
Baricitinib and tofacitinib off-target profile, with a focus on Alzheimer's disease. Alzheimer's & dementia (New York, N. Y.) 10 (1) (2024)
Kenneth Atz, Leandro Cotos, Clemens Isert, Maria Håkansson, Dorota Focht, Mattis Hilleke, David F Nippa, Michael Iff, Jann Ledergerber, Carl C G Schiebroek, Valentina Romeo, Jan A Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider
Prospective de novo drug design with deep interactome learning. Nature communications 15 (1) (2024)
Kenneth Atz, David F Nippa, Alex T Müller, Vera Jost, Andrea Anelli, Michael Reutlinger, Christian Kramer, Rainer E Martin, Uwe Grether, Gisbert Schneider, Georg Wuitschik
Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry. RSC medicinal chemistry 15 (7) (2024)
Kenneth Atz, David F Nippa, Alex T Müller, Vera Jost, Andrea Anelli, Michael Reutlinger, Christian Kramer, Rainer E Martin, Uwe Grether, Gisbert Schneider, Georg Wuitschik
Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry. RSC medicinal chemistry 15 (7) (2024)
Clemens Isert, Kenneth Atz, Sereina Riniker, Gisbert Schneider
Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning. RSC advances 14 (7) (2024)
Kenneth Atz, Leandro Cotos, Clemens Isert, Maria Håkansson, Dorota Focht, Mattis Hilleke, David F Nippa, Michael Iff, Jann Ledergerber, Carl C G Schiebroek, Valentina Romeo, Jan A Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider
Prospective de novo drug design with deep interactome learning. Nature communications 15 (1) (2024)
Kenneth Atz, Leandro Cotos, Clemens Isert, Maria Håkansson, Dorota Focht, Mattis Hilleke, David F Nippa, Michael Iff, Jann Ledergerber, Carl C G Schiebroek, Valentina Romeo, Jan A Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider
Prospective de novo drug design with deep interactome learning. Nature communications 15 (1) (2024)
Kenneth Atz, Leandro Cotos, Clemens Isert, Maria Håkansson, Dorota Focht, Mattis Hilleke, David F Nippa, Michael Iff, Jann Ledergerber, Carl C G Schiebroek, Valentina Romeo, Jan A Hiss, Daniel Merk, Petra Schneider, Bernd Kuhn, Uwe Grether, Gisbert Schneider
Prospective de novo drug design with deep interactome learning. Nature communications 15 (1) (2024)
Michael Moret, Irene Pachón-Angona, Leandro Cotos, Shen Yan, Kenneth Atz, Cyrill Brunner, Martin Baumgartner, Francesca Grisoni, Gisbert Schneider
Leveraging molecular structure and bioactivity with chemical language models for de novo drug design. Nature communications 14 (1) (2023)
Agnieszka Ilnicka, Gisbert Schneider
Designing molecules with autoencoder networks. Nature computational science 3 (11) (2023)
Clemens Isert, Jimmy C Kromann, Nikolaus Stiefl, Gisbert Schneider, Richard A Lewis
Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity. ACS omega 8 (2) (2023)
Michael Moret, Irene Pachón-Angona, Leandro Cotos, Shen Yan, Kenneth Atz, Cyrill Brunner, Martin Baumgartner, Francesca Grisoni, Gisbert Schneider
Leveraging molecular structure and bioactivity with chemical language models for de novo drug design. Nature communications 14 (1) (2023)
Clemens Isert, Jimmy C Kromann, Nikolaus Stiefl, Gisbert Schneider, Richard A Lewis
Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity. ACS omega 8 (2) (2023)
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
Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning. Nature chemistry (2023)
Michael Moret, Irene Pachón-Angona, Leandro Cotos, Shen Yan, Kenneth Atz, Cyrill Brunner, Martin Baumgartner, Francesca Grisoni, Gisbert Schneider
Leveraging molecular structure and bioactivity with chemical language models for de novo drug design. Nature communications 14 (1) (2023)
Alexander Trospsha, Olexandr Isayev, Alexander Varnek, Gisbert Schneider, Artem Cherkasov
Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR. Nature reviews. Drug discovery (2023)
Agnieszka Ilnicka, Gisbert Schneider
Designing molecules with autoencoder networks. Nature computational science 3 (11) (2023)
Agnieszka Ilnicka, Gisbert Schneider
Designing molecules with autoencoder networks. Nature computational science 3 (11) (2023)
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
Identifying opportunities for late-stage C-H alkylation with high-throughput experimentation and in silico reaction screening. Communications chemistry 6 (1) (2023)
Michael Moret, Irene Pachón-Angona, Leandro Cotos, Shen Yan, Kenneth Atz, Cyrill Brunner, Martin Baumgartner, Francesca Grisoni, Gisbert Schneider
Leveraging molecular structure and bioactivity with chemical language models for de novo drug design. Nature communications 14 (1) (2023)
Michael Moret, Francesca Grisoni, Paul Katzberger, Gisbert Schneider
Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models. Journal of chemical information and modeling 62 (5) (2022)
Kenneth Atz, Clemens Isert, Markus N A Böcker, José Jiménez-Luna, Gisbert Schneider
Δ-Quantum machine-learning for medicinal chemistry. Physical chemistry chemical physics : PCCP 24 (18) (2022)
Lukas Möller, Lorenzo Guerci, Clemens Isert, Kenneth Atz, Gisbert Schneider
Translating from Proteins to Ribonucleic Acids for Ligand-binding Site Detection. Molecular informatics 41 (10) (2022)
Jérôme Kaeslin, Cyrill Brunner, Sahar Ghiasikhou, Gisbert Schneider, Renato Zenobi
Bioaffinity Screening with a Rapid and Sample-Efficient Autosampler for Native Electrospray Ionization Mass Spectrometry. Analytical chemistry 93 (39) (2021)
Na Wu, Agnieszka M Olechwier, Cyrill Brunner, Patricia C Edwards, Ching-Ju Tsai, Christopher G Tate, Gebhard F X Schertler, Gisbert Schneider, Xavier Deupi, Renato Zenobi, Pikyee Ma
High-mass MALDI-MS unravels ligand-mediated G protein-coupling selectivity to GPCRs. Proceedings of the National Academy of Sciences of the United States of America 118 (31) (2021)
Michael Moret, Moritz Helmstädter, Francesca Grisoni, Gisbert Schneider, Daniel Merk
Beam Search for Automated Design and Scoring of Novel ROR Ligands with Machine Intelligence*. Angewandte Chemie (International ed. in English) 60 (35) (2021)
Lukas Friedrich, Gino Cingolani, Ying-Hui Ko, Mariaclara Iaselli, Morena Miciaccia, Maria Grazia Perrone, Konstantin Neukirch, Veronika Bobinger, Daniel Merk, Robert Klaus Hofstetter, Oliver Werz, Andreas Koeberle, Antonio Scilimati, Gisbert Schneider
Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase-1 Inhibitors by Automated De Novo Design. Advanced science (Weinheim, Baden-Wurttemberg, Germany) 8 (16) (2021)
Roberto Fino, Dominik Lenhart, Vishal C Kalel, Charlotte A Softley, Valeria Napolitano, Ryan Byrne, Wolfgang Schliebs, Maciej Dawidowski, Ralf Erdmann, Michael Sattler, Gisbert Schneider, Oliver Plettenburg, Grzegorz M Popowicz
Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2,3,4,5-Tetrahydrobenzo[F][1,4]oxazepines as Potential New Trypanocidal Agents. Journal of chemical information and modeling 61 (10) (2021)
Joanna Hajduk, Cyrill Brunner, Sebastian Malik, Jana Bangerter, Gisbert Schneider, Marco Thomann, Dietmar Reusch, Renato Zenobi
Interaction analysis of glycoengineered antibodies with CD16a: a native mass spectrometry approach. mAbs 12 (1) (2021)
Francesca Grisoni, Berend J H Huisman, Alexander L Button, Michael Moret, Kenneth Atz, Daniel Merk, Gisbert Schneider
Combining generative artificial intelligence and on-chip synthesis for de novo drug design. Science advances 7 (24) (2021)
José Jiménez-Luna, Francesca Grisoni, Nils Weskamp, Gisbert Schneider
Artificial intelligence in drug discovery: recent advances and future perspectives. Expert opinion on drug discovery 16 (9) (2021)
Alex T Müller, Gernot Posselt, Gisela Gabernet, Claudia Neuhaus, Simon Bachler, Markus Blatter, Bernhard Pfeiffer, Jan A Hiss, Petra Stephanie Dittrich, Karl-Heinz Altmann, Silja Wessler, Gisbert Schneider
Morphing of Amphipathic Helices to Explore the Activity and Selectivity of Membranolytic Antimicrobial Peptides. Biochemistry 59 (39) (2020)
Lukas Friedrich, Ryan Byrne, Aaron Treder, Inderjeet Singh, Christoph Bauer, Thomas Gudermann, Michael Mederos Y Schnitzler, Ursula Storch, Gisbert Schneider
Shape Similarity by Fractal Dimensionality: An Application in the de novo Design of (-)-Englerin A Mimetics. ChemMedChem 15 (7) (2020)
Petra Schneider, Martin Welin, Bo Svensson, Björn Walse, Gisbert Schneider
Virtual Screening and Design with Machine Intelligence Applied to Pim-1 Kinase Inhibitors. Molecular informatics 39 (9) (2020)
Francesca Grisoni, Michael Moret, Robin Lingwood, Gisbert Schneider
Bidirectional Molecule Generation with Recurrent Neural Networks. Journal of chemical information and modeling 60 (3) (2020)
Gisbert Schneider, David E Clark
Automated De Novo Drug Design: Are We Nearly There Yet? Angewandte Chemie (International ed. in English) 58 (32) (2019)
Claudia S Neuhaus, Gisela Gabernet, Christian Steuer, Katharina Root, Jan A Hiss, Renato Zenobi, Gisbert Schneider
Simulated Molecular Evolution for Anticancer Peptide Design. Angewandte Chemie (International ed. in English) 58 (6) (2019)
Jens-Alexander Fuchs, Cyrill Brunner, Philipp Schineis, Jan A Hiss, Gisbert Schneider
Identification of Chemokine Ligands by Biochemical Fragmentation and Simulated Peptide Evolution. Angewandte Chemie (International ed. in English) 58 (21) (2019)
Christoph Alexander Bauer, Gisbert Schneider, Andreas H Göller
Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies. Journal of cheminformatics 11 (1) (2019)
Petra Schneider, W Patrick Walters, Alleyn T Plowright, Norman Sieroka, Jennifer Listgarten, Robert A Goodnow, Jasmin Fisher, Johanna M Jansen, José S Duca, Thomas S Rush, Matthias Zentgraf, John Edward Hill, Elizabeth Krutoholow, Matthias Kohler, Jeff Blaney, Kimito Funatsu, Chris Luebkemann, Gisbert Schneider
Rethinking drug design in the artificial intelligence era. Nature reviews. Drug discovery 19 (5) (2019)
Francesca Grisoni, Daniel Merk, Lukas Friedrich, Gisbert Schneider
Design of Natural-Product-Inspired Multitarget Ligands by Machine Learning. ChemMedChem 14 (12) (2019)
Alex T Müller, Jan A Hiss, Gisbert Schneider
Recurrent Neural Network Model for Constructive Peptide Design. Journal of chemical information and modeling 58 (2) (2018)
Francesca Grisoni, Daniel Merk, Ryan Byrne, Gisbert Schneider
Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation. Scientific reports 8 (1) (2018)
Martina D Allenspach, Jens A Fuchs, Nicolas Doriot, Jan A Hiss, Gisbert Schneider, Christian Steuer
Quantification of hydrolyzed peptides and proteins by amino acid fluorescence. Journal of peptide science : an official publication of the European Peptide Society 24 (8-9) (2018)
Daniel Merk, Francesca Grisoni, Lukas Friedrich, Elena Gelzinyte, Gisbert Schneider
Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics. Journal of medicinal chemistry 61 (12) (2018)
Florian Glaus, Darija Dedić, Priyanka Tare, Valakunja Nagaraja, Liliana Rodrigues, José Antonio Aínsa, Jens Kunze, Gisbert Schneider, Ruben C Hartkoorn, Stewart T Cole, Karl-Heinz Altmann
Total Synthesis of Ripostatin B and Structure-Activity Relationship Studies on Ripostatin Analogs. The Journal of organic chemistry 83 (13) (2018)
P Schneider, Gisbert Schneider
De-orphaning the marine natural product (±)-marinopyrrole A by computational target prediction and biochemical validation. Chemical communications (Cambridge, England) 53 (14) (2018)
Francesca Grisoni, Claudia S Neuhaus, Gisela Gabernet, Alex T Müller, Jan A Hiss, Gisbert Schneider
Designing Anticancer Peptides by Constructive Machine Learning. ChemMedChem 13 (13) (2018)
Daniel Merk, Lukas Friedrich, Francesca Grisoni, Gisbert Schneider
De Novo Design of Bioactive Small Molecules by Artificial Intelligence. Molecular informatics 37 (1-2) (2018)
Erik Gawehn, Jan A Hiss, J B Brown, Gisbert Schneider
Advancing drug discovery via GPU-based deep learning. Expert opinion on drug discovery 13 (7) (2018)
Daniel Merk, Francesca Grisoni, Lukas Friedrich, Elena Gelzinyte, Gisbert Schneider
Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design. MedChemComm 9 (8) (2018)
Jens-Alexander Fuchs, Francesca Grisoni, Michael Kossenjans, Jan A Hiss, Gisbert Schneider
Lipophilicity prediction of peptides and peptide derivatives by consensus machine learning. MedChemComm 9 (9) (2018)
Daniel Merk, Francesca Grisoni, Kay Schaller, Lukas Friedrich, Gisbert Schneider
Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning. ChemistryOpen 8 (1) (2018)
Arndt R Finkelmann, Daria Goldmann, Gisbert Schneider, Andreas H Göller
MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes. ChemMedChem 13 (21) (2018)
Basri Gülbakan, Konstantin Barylyuk, Petra Schneider, Max Pillong, Gisbert Schneider, Renato Zenobi
Native Electrospray Ionization Mass Spectrometry Reveals Multiple Facets of Aptamer-Ligand Interactions: From Mechanism to Binding Constants. Journal of the American Chemical Society 140 (24) (2018)
Martin Köhler, Christoph Neff, Camilo Perez, Cyrill Brunner, Els Pardon, Jan Steyaert, Gisbert Schneider, Kaspar P Locher, Renato Zenobi
Binding Specificities of Nanobody•Membrane Protein Complexes Obtained from Chemical Cross-Linking and High-Mass MALDI Mass Spectrometry. Analytical chemistry 90 (8) (2018)
Petra Schneider, Gisbert Schneider
Privileged Structures Revisited. Angewandte Chemie (International ed. in English) 56 (27) (2017)
Katharina Stutz, Alex T Müller, Jan A Hiss, Petra Schneider, Markus Blatter, Bernhard Pfeiffer, Gernot Posselt, Gil Kanfer, Benoît Kornmann, Paul Wrede, Karl-Heinz Altmann, Silja Wessler, Gisbert Schneider
Peptide-Membrane Interaction between Targeting and Lysis. ACS chemical biology 12 (9) (2017)
Arndt R Finkelmann, Andreas H Göller, Gisbert Schneider
Site of Metabolism Prediction Based on ab initio Derived Atom Representations. ChemMedChem 12 (8) (2017)
Petra Schneider, Gisbert Schneider
A Computational Method for Unveiling the Target Promiscuity of Pharmacologically Active Compounds. Angewandte Chemie (International ed. in English) 56 (38) (2017)
Anvita Gupta, Alex T Müller, Berend J H Huisman, Jens A Fuchs, Gisbert Schneider, Gisbert Schneider
Generative Recurrent Networks for De Novo Drug Design. Molecular informatics 37 (1-2) (2017)

Gisbert Schneider.css-eqlu8i{font-size:small;padding-left:4px;} (G Schneider, Petra Schneider)

Publication Activity (10 Years)

Top Topics

Top Venues

Gisbert Schneider (G Schneider, Petra Schneider)