Works by Schneider, Gisbert

Results: 235

Front Cover: Discovery of 1,3,4‐Oxadiazin‐5‐One Derivative CJ1‐34 as a Partial ATP Synthase Inhibitor for CNS Applications.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 24, p. 1, doi. 10.1002/chem.202582401

By:

Jie, Caitlin V. M. L.;
Delparente, Aro;
Reichert, Lisa;
Albrecht, Manuela;
Atz, Kenneth;
Schneider, Gisbert;
Schibli, Roger;
Mu, Linjing

Publication type:

Article

Discovery of 1,3,4‐Oxadiazin‐5‐One Derivative CJ1‐34 as a Partial ATP Synthase Inhibitor for CNS Applications.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 24, p. 1, doi. 10.1002/chem.202404517

By:

Jie, Caitlin V. M. L.;
Delparente, Aro;
Reichert, Lisa;
Albrecht, Manuela;
Atz, Kenneth;
Schneider, Gisbert;
Schibli, Roger;
Mu, Linjing

Publication type:

Article

Kombination von On-Chip-Synthese einer fokussierten kombinatorischen Bibliothek mit computergestützter Vorhersage der biologischen Aktivität enthüllt Imidazopyridine als GPCR-Liganden.

Published in:

Angewandte Chemie, 2014, v. 126, n. 2, p. 593, doi. 10.1002/ange.201307786

By:

Reutlinger, Michael;
Rodrigues, Tiago;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

Steering Target Selectivity and Potency by Fragment-Based De Novo Drug Design.

Published in:

Angewandte Chemie, 2013, v. 125, n. 38, p. 10190, doi. 10.1002/ange.201304847

By:

Rodrigues, Tiago;
Kudoh, Takayuki;
Roudnicky, Filip;
Lim, Yi Fan;
Lin, Yen-Chu;
Koch, Christian P.;
Seno, Masaharu;
Detmar, Michael;
Schneider, Gisbert

Publication type:

Article

Wirkstoffe nach Zahlen: reaktionsbasierter De-novo-Entwurf von potenten und selektiven Leitstrukturen für die Krebsforschung.

Published in:

Angewandte Chemie, 2013, v. 125, n. 17, p. 4774, doi. 10.1002/ange.201206897

By:

Spänkuch, Birgit;
Keppner, Sarah;
Lange, Lisa;
Rodrigues, Tiago;
Zettl, Heiko;
Koch, Christian P.;
Reutlinger, Michael;
Hartenfeller, Markus;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

Identifizierung eines immunsuppressiven Wirkstoffmoleküls durch strukturbasiertes virtuelles Screening nach Inhibitoren von Protein-Protein-Wechselwirkungen.

Published in:

Angewandte Chemie, 2012, v. 124, n. 1, p. 264, doi. 10.1002/ange.201105901

By:

Geppert, Tim;
Bauer, Stefanie;
Hiss, Jan A.;
Conrad, Elea;
Reutlinger, Michael;
Schneider, Petra;
Weisel, Martin;
Pfeiffer, Bernhard;
Altmann, Karl-Heinz;
Waibler, Zoe;
Schneider, Gisbert

Publication type:

Article

Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery.

Published in:

Angewandte Chemie, 2011, v. 123, n. 49, p. 11837, doi. 10.1002/ange.201105156

By:

Reutlinger, Michael;
Guba, Wolfgang;
Martin, Rainer E.;
Alanine, Alexander I.;
Hoffmann, Torsten;
Klenner, Alexander;
Hiss, Jan A.;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

Elucidation of the Structure and Intermolecular Interactions of a Reversible Cyclic-Peptide Inhibitor of the Proteasome by NMR Spectroscopy and Molecular Modeling.

Published in:

Angewandte Chemie, 2010, v. 122, n. 23, p. 4026, doi. 10.1002/ange.201000140

By:

Stauch, Benjamin;
Simon, Bernd;
Basile, Teodora;
Schneider, Gisbert;
Malek, Nisar P.;
Kalesse, Markus;
Carlomagno, Teresa

Publication type:

Article

Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators.

Published in:

Communications Chemistry, 2018, v. 1, n. 1, p. N.PAG, doi. 10.1038/s42004-018-0068-1

By:

Merk, Daniel;
Grisoni, Francesca;
Friedrich, Lukas;
Schneider, Gisbert

Publication type:

Article

Publisher Correction: Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity.

Published in:

2018

By:

Grisoni, Francesca;
Merk, Daniel;
Consonni, Viviana;
Hiss, Jan A.;
Tagliabue, Sara Giani;
Todeschini, Roberto;
Schneider, Gisbert

Publication type:

Correction Notice

Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity.

Published in:

Communications Chemistry, 2018, v. 1, n. 1, p. N.PAG, doi. 10.1038/s42004-018-0043-x

By:

Grisoni, Francesca;
Merk, Daniel;
Consonni, Viviana;
Hiss, Jan A.;
Tagliabue, Sara Giani;
Todeschini, Roberto;
Schneider, Gisbert

Publication type:

Article

Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase‐1 Inhibitors by Automated De Novo Design.

Published in:

Advanced Science, 2021, v. 8, n. 16, p. 1, doi. 10.1002/advs.202100832

By:

Friedrich, Lukas;
Cingolani, Gino;
Ko, Ying‐Hui;
Iaselli, Mariaclara;
Miciaccia, Morena;
Perrone, Maria Grazia;
Neukirch, Konstantin;
Bobinger, Veronika;
Merk, Daniel;
Hofstetter, Robert Klaus;
Werz, Oliver;
Koeberle, Andreas;
Scilimati, Antonio;
Schneider, Gisbert

Publication type:

Article

Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase‐1 Inhibitors by Automated De Novo Design.

Published in:

Advanced Science, 2021, v. 8, n. 16, p. 1, doi. 10.1002/advs.202100832

By:

Friedrich, Lukas;
Cingolani, Gino;
Ko, Ying‐Hui;
Iaselli, Mariaclara;
Miciaccia, Morena;
Perrone, Maria Grazia;
Neukirch, Konstantin;
Bobinger, Veronika;
Merk, Daniel;
Hofstetter, Robert Klaus;
Werz, Oliver;
Koeberle, Andreas;
Scilimati, Antonio;
Schneider, Gisbert

Publication type:

Article

Synergism of Shrew-1’s Signal Peptide and Transmembrane Segment Required for Plasma Membrane Localization.

Published in:

Traffic, 2008, v. 9, n. 8, p. 1344, doi. 10.1111/j.1600-0854.2008.00765.x

By:

Resch, Eduard;
Quaiser, Saskia;
Quaiser, Tom;
Schneider, Gisbert;
Starzinski-Powitz, Anna;
Schreiner, Alexander

Publication type:

Article

Discovery of a small molecule ligand of FRS2 that inhibits invasion and tumor growth.

Published in:

Cellular Oncology (2211-3428), 2023, v. 46, n. 2, p. 331, doi. 10.1007/s13402-022-00753-x

By:

Santhana Kumar, Karthiga;
Brunner, Cyrill;
Schuster, Matthias;
Kopp, Levi Luca;
Gries, Alexandre;
Yan, Shen;
Jurt, Simon;
Moehle, Kerstin;
Bruns, Dominique;
Grotzer, Michael;
Zerbe, Oliver;
Schneider, Gisbert;
Baumgartner, Martin

Publication type:

Article

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies.

Published in:

Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0381-4

By:

Bauer, Christoph A.;
Schneider, Gisbert;
Göller, Andreas H.

Publication type:

Article

Beam Search for Automated Design and Scoring of Novel ROR Ligands with Machine Intelligence**.

Published in:

Angewandte Chemie International Edition, 2021, v. 60, n. 35, p. 19477, doi. 10.1002/anie.202104405

By:

Moret, Michael;
Helmstädter, Moritz;
Grisoni, Francesca;
Schneider, Gisbert;
Merk, Daniel

Publication type:

Article

Automated De Novo Drug Design: Are We Nearly There Yet?

Published in:

Angewandte Chemie International Edition, 2019, v. 58, n. 32, p. 10792, doi. 10.1002/anie.201814681

By:

Schneider, Gisbert;
Clark, David E.

Publication type:

Article

De novo design of anticancer peptides by ensemble artificial neural networks.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4007-6

By:

Grisoni, Francesca;
Neuhaus, Claudia S.;
Hishinuma, Miyabi;
Gabernet, Gisela;
Hiss, Jan A.;
Kotera, Masaaki;
Schneider, Gisbert

Publication type:

Article

Design of MHC I stabilizing peptides by agent-based exploration of sequence space.

Published in:

PEDS: Protein Engineering, Design & Selection, 2007, v. 20, n. 3, p. 99, doi. 10.1093/protein/gzl054

By:

Hiss, Jan A.;
Bredenbeck, Anne;
Losch, Florian O.;
Wrede, Paul;
Walden, Peter;
Schneider, Gisbert

Publication type:

Article

Dimerization of human 5-lipoxygenase.

Published in:

Biological Chemistry, 2011, v. 392, n. 12, p. 1097, doi. 10.1515/BC.2011.200

By:

Häfner, Ann-Kathrin;
Cernescu, Mihaela;
Hofmann, Bettina;
Ermisch, Michael;
Hörnig, Michael;
Metzner, Julia;
Schneider, Gisbert;
Brutschy, Bernhard;
Steinhilber, Dieter

Publication type:

Article

Chemoinformatics. Concepts, Methods, and Tools for Drug Discovery. Herausgegeben von Jürgen Bajorath.

Published in:

Angewandte Chemie, 2005, v. 117, n. 4, p. 515, doi. 10.1002/ange.200485225

By:

Gisbert Schneider

Publication type:

Article

Architecture, function and prediction of long signal peptides.

Published in:

Briefings in Bioinformatics, 2009, v. 10, n. 5, p. 569, doi. 10.1093/bib/bbp030

By:

Hiss, Jan A.;
Schneider, Gisbert

Publication type:

Article

A novel FRET peptide assay reveals efficient Helicobacter pylori HtrA inhibition through zinc and copper binding.

Published in:

Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-67578-2

By:

Bernegger, Sabine;
Brunner, Cyrill;
Vizovišek, Matej;
Fonovic, Marko;
Cuciniello, Gaetano;
Giordano, Flavia;
Stanojlovic, Vesna;
Jarzab, Miroslaw;
Simister, Philip;
Feller, Stephan M.;
Obermeyer, Gerhard;
Posselt, Gernot;
Turk, Boris;
Cabrele, Chiara;
Schneider, Gisbert;
Wessler, Silja

Publication type:

Article

Simple User‐Friendly Reaction Format.

Published in:

Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400361

By:

Nippa, David F.;
Müller, Alex T.;
Atz, Kenneth;
Konrad, David B.;
Grether, Uwe;
Martin, Rainer E.;
Schneider, Gisbert

Publication type:

Article

Protein Binding Site Representation in Latent Space.

Published in:

Molecular Informatics, 2025, v. 44, n. 1, p. 1, doi. 10.1002/minf.202400205

By:

Lohmann, Frederieke;
Allenspach, Stephan;
Atz, Kenneth;
Schiebroek, Carl C. G.;
Hiss, Jan A.;
Schneider, Gisbert

Publication type:

Article

Compression of molecular fingerprints with autoencoder networks.

Published in:

Molecular Informatics, 2023, v. 42, n. 6, p. 1, doi. 10.1002/minf.202300059

By:

Ilnicka, Agnieszka;
Schneider, Gisbert

Publication type:

Article

Translating from Proteins to Ribonucleic Acids for Ligand‐binding Site Detection.

Published in:

Molecular Informatics, 2022, v. 41, n. 10, p. 1, doi. 10.1002/minf.202200059

By:

Möller, Lukas;
Guerci, Lorenzo;
Isert, Clemens;
Atz, Kenneth;
Schneider, Gisbert

Publication type:

Article

Virtual Screening and Design with Machine Intelligence Applied to Pim‐1 Kinase Inhibitors.

Published in:

Molecular Informatics, 2020, v. 39, n. 9, p. 1, doi. 10.1002/minf.202000109

By:

Schneider, Petra;
Welin, Martin;
Svensson, Bo;
Walse, Björn;
Schneider, Gisbert

Publication type:

Article

Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths.

Published in:

Molecular Informatics, 2019, v. 38, n. 4, p. N.PAG, doi. 10.1002/minf.201800115

By:

Bauer, Christoph A.;
Schneider, Gisbert;
Göller, Andreas H.

Publication type:

Article

Polypharmacological Drug−target Inference for Chemogenomics.

Published in:

Molecular Informatics, 2018, v. 37, n. 9/10, p. 1, doi. 10.1002/minf.201800050

By:

Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

Erratum: Generative Recurrent Networks for <italic>De Novo</italic> Drug Design.

Published in:

2018

By:

Gupta, Anvita;
Müller, Alex T.;
Huisman, Berend J. H.;
Fuchs, Jens A.;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Correction Notice

Generative Models for Artificially‐intelligent Molecular Design.

Published in:

2018

By:

Schneider, Gisbert

Publication type:

Editorial

<italic>De Novo</italic> Design of Bioactive Small Molecules by Artificial Intelligence.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700153

By:

Merk, Daniel;
Friedrich, Lukas;
Grisoni, Francesca;
Schneider, Gisbert

Publication type:

Article

Generative Recurrent Networks for <italic>De Novo</italic> Drug Design.

Published in:

Molecular Informatics, 2018, v. 37, n. 1/2, p. 1, doi. 10.1002/minf.201700111

By:

Gupta, Anvita;
Müller, Alex T.;
Huisman, Berend J. H.;
Fuchs, Jens A.;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening.

Published in:

Molecular Informatics, 2017, v. 36, n. 1/2, p. n/a, doi. 10.1002/minf.201600091

By:

Grisoni, Francesca;
Reker, Daniel;
Schneider, Petra;
Friedrich, Lukas;
Consonni, Viviana;
Todeschini, Roberto;
Koeberle, Andreas;
Werz, Oliver;
Schneider, Gisbert

Publication type:

Article

Scoring of de novo Designed Chemical Entities by Macromolecular Target Prediction.

Published in:

Molecular Informatics, 2017, v. 36, n. 1/2, p. n/a, doi. 10.1002/minf.201600110

By:

Button, Alexander L.;
Hiss, Jan A.;
Schneider, Petra;
Schneider, Gisbert

Publication type:

Article

De novo Drug Design - Ye olde Scoring Problem Revisited.

Published in:

2017

By:

Schneider, Gisbert;
Funatsu, Kimito;
Okuno, Yasushi;
Winkler, Dave

Publication type:

Editorial

Big Data and Deep Learning: A New Age of Molecular Informatics?

Published in:

2017

By:

Baumann, Knut;
Schneider, Gisbert

Publication type:

Editorial

Hybrid Network Model for 'Deep Learning' of Chemical Data: Application to Antimicrobial Peptides.

Published in:

Molecular Informatics, 2017, v. 36, n. 1/2, p. n/a, doi. 10.1002/minf.201600011

By:

Schneider, Petra;
Müller, Alex T.;
Gabernet, Gisela;
Button, Alexander L.;
Posselt, Gernot;
Wessler, Silja;
Hiss, Jan A.;
Schneider, Gisbert

Publication type:

Article

Sparse Neural Network Models of Antimicrobial Peptide-Activity Relationships.

Published in:

Molecular Informatics, 2016, v. 35, n. 11/12, p. 606, doi. 10.1002/minf.201600029

By:

Müller, Alex T.;
Kaymaz, Aral C.;
Gabernet, Gisela;
Posselt, Gernot;
Wessler, Silja;
Hiss, Jan A.;
Schneider, Gisbert

Publication type:

Article

Designing Multi-target Compound Libraries with Gaussian Process Models.

Published in:

Molecular Informatics, 2016, v. 35, n. 5, p. 192, doi. 10.1002/minf.201501012

By:

Bieler, Michael;
Reutlinger, Michael;
Rodrigues, Tiago;
Schneider, Petra;
Kriegl, Jan M.;
Schneider, Gisbert

Publication type:

Article

Molecular Informatics: From Models to Systems and Beyond.

Published in:

2016

By:

Baumann, Knut;
Ecker, Gerhard F.;
Mestres, Jordi;
Schneider, Gisbert

Publication type:

Editorial

Deep Learning in Drug Discovery.

Published in:

Molecular Informatics, 2016, v. 35, n. 1, p. 3, doi. 10.1002/minf.201501008

By:

Gawehn, Erik;
Hiss, Jan A.;
Schneider, Gisbert

Publication type:

Article

Attractors in Sequence Space: Peptide Morphing by Directed Simulated Evolution.

Published in:

Molecular Informatics, 2015, v. 34, n. 11/12, p. 709, doi. 10.1002/minf.201500089

By:

Hiss, Jan A.;
Stutz, Katharina;
Posselt, Gernot;
Weßler, Silja;
Schneider, Gisbert

Publication type:

Article

Systems Approaches and Big Data in Molecular Informatics.

Published in:

2015

By:

Baumann, Knut;
Becker, Gerhard F.;
Mestres, Jordi;
Schneider, Gisbert

Publication type:

Editorial

Erratum: Fractal Dimensions of Macromolecular Structures.

Published in:

Molecular Informatics, 2014, v. 33, n. 10, p. 709, doi. 10.1002/minf.201481041

By:

Todoroff, Nickolay;
Kunze, Jens;
Schreuder, Herman;
Hessler, Gerhard;
Baringhaus, Karl‐Heinz;
Schneider, Gisbert

Publication type:

Article

Fractal Dimensions of Macromolecular Structures.

Published in:

Molecular Informatics, 2014, v. 33, n. 9, p. 588, doi. 10.1002/minf.201400090

By:

Todoroff, Nickolay;
Kunze, Jens;
Schreuder, Herman;
Hessler, Gerhard;
Baringhaus, Karl‐Heinz;
Schneider, Gisbert

Publication type:

Article

Future De Novo Drug Design.

Published in:

2014

By:

Schneider, Gisbert

Publication type:

Other

Molecular Informatics Going 'Fully Online'.

Published in:

Molecular Informatics, 2014, v. 33, n. 1, p. 2, doi. 10.1002/minf.201480131

By:

Baumann, Knut;
Ecker, Gerhard F.;
Mestres, Jordi;
Schneider, Gisbert

Publication type:

Article