Gisbert Schneider

ORCID

Publication Activity (10 Years)

Years Active: 1993-2024
Publications (10 Years): 19

Top Venues

Free University of Berlin, Germany (PHD)

Education History

Free University of Berlin, Germany

PHD

Publications

Stephan Allenspach, Jan A. Hiss, Gisbert Schneider
Neural multi-task learning in drug design. Nat. Mac. Intell. 6 (2) (2024)
Agnieszka Ilnicka, Gisbert Schneider
Designing molecules with autoencoder networks. Nat. Comput. Sci. 3 (11) (2023)
Michael Moret, Francesca Grisoni, Paul Katzberger, Gisbert Schneider
Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models. J. Chem. Inf. Model. 62 (5) (2022)
Clemens Isert, Kenneth Atz, Gisbert Schneider
Structure-based drug design with geometric deep learning. CoRR (2022)
Kenneth Atz, Francesca Grisoni, Gisbert Schneider
Geometric Deep Learning on Molecular Representations. CoRR (2021)
Kenneth Atz, Francesca Grisoni, Gisbert Schneider
Geometric deep learning on molecular representations. Nat. Mach. Intell. 3 (12) (2021)
José Jiménez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider
Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment. J. Chem. Inf. Model. 61 (3) (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. J. Chem. Inf. Model. 61 (10) (2021)
José Jiménez-Luna, Francesca Grisoni, Gisbert Schneider
Drug discovery with explainable artificial intelligence. CoRR (2020)
Michael Moret, Lukas Friedrich, Francesca Grisoni, Daniel Merk, Gisbert Schneider
Generative molecular design in low data regimes. Nat. Mach. Intell. 2 (3) (2020)
Francesca Grisoni, Michael Moret, Robin Lingwood, Gisbert Schneider
Bidirectional Molecule Generation with Recurrent Neural Networks. J. Chem. Inf. Model. 60 (3) (2020)
Alexander S. Rich, Cynthia Rudin, David M. P. Jacoby, Robin Freeman, Oliver R. Wearn, Henry Shevlin, Kanta Dihal, Seán S. ÓhÉigeartaigh, James Butcher, Marco Lippi, Przemyslaw Palka, Paolo Torroni, Shannon Wongvibulsin, Edmon Begoli, Gisbert Schneider, Stephen Cave, Mona Sloane, Emmanuel Moss, Iyad Rahwan, Ken Goldberg, David Howard, Luciano Floridi, Jack Stilgoe
AI reflections in 2019. Nat. Mach. Intell. 2 (1) (2020)
José Jiménez-Luna, Francesca Grisoni, Gisbert Schneider
Drug discovery with explainable artificial intelligence. Nat. Mach. Intell. 2 (10) (2020)
Alexander Button, Daniel Merk, Jan A. Hiss, Gisbert Schneider
Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis. Nat. Mach. Intell. 1 (7) (2019)
Gisbert Schneider
Mind and machine in drug design. Nat. Mach. Intell. 1 (3) (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. J. Cheminformatics 11 (1) (2019)
Alex T. Müller, Jan A. Hiss, Gisbert Schneider
Recurrent Neural Network Model for Constructive Peptide Design. J. Chem. Inf. Model. 58 (2) (2018)
Alex T. Müller, Gisela Gabernet, Jan A. Hiss, Gisbert Schneider
modlAMP: Python for antimicrobial peptides. Bioinform. 33 (17) (2017)
Hans Peter Lüthi, Stefan Heinen, Gisbert Schneider, Andreas Glöss, Martin P. Brändle, Rollin A. King, Edward Pyzer-Knapp, Fahhad H. Alharbi, Sabre Kais
The quantum chemical search for novel materials and the issue of data processing: The InfoMol project. J. Comput. Sci. 15 (2016)
Matthias Rupp, Matthias R. Bauer, Rainer Wilcken, Andreas Lange, Michael Reutlinger, Frank M. Boeckler, Gisbert Schneider
Machine Learning Estimates of Natural Product Conformational Energies. PLoS Comput. Biol. 10 (1) (2014)
Anna Maria Perna, Thomas Schmidt, Tim Fugmann, Nicole Tegtmeyer, Steffen Backert, Silja Wessler, Gisbert Schneider
Peptide lineup against Gram-negative bacterial infection - first-in-class peptide inhibitor of H. pylori HtrA. J. Cheminformatics 6 (S-1) (2014)
Daniel Reker, Tiago Rodrigues, Petra Schneider, Gisbert Schneider
Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation. J. Cheminformatics 6 (S-1) (2014)
Gisbert Schneider
Go with the flow and accessorize your drugs. J. Cheminformatics 6 (S-1) (2014)
Michael Reutlinger, Tiago Rodrigues, Petra Schneider, Gisbert Schneider
Go with the flow: de-orphaning focused combinatorial libraries. J. Cheminformatics 6 (S-1) (2014)
Jens Kunze, Nickolay Todoroff, Tiago Rodrigues, Petra Schneider, Gisbert Schneider
Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors. J. Cheminformatics 6 (S-1) (2014)
Jens Kunze, Nickolay Todoroff, Petra Schneider, Tiago Rodrigues, Tim Geppert, Felix Reisen, Herman Schreuder, Joachim Saas, Gerhard Hessler, Karl-Heinz Baringhaus, Gisbert Schneider
Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors. J. Chem. Inf. Model. 54 (3) (2014)
Christian P. Koch, Anna Maria Perna, Max Pillong, Nickolay K. Todoroff, Paul Wrede, Gerd Folkers, Jan A. Hiss, Gisbert Schneider
Scrutinizing MHC-I Binding Peptides and Their Limits of Variation. PLoS Comput. Biol. 9 (6) (2013)
Tim Geppert, Felix Reisen, Max Pillong, Volker Hähnke, Yusuf Tanrikulu, Christian P. Koch, Anna Maria Perna, Tatiana Batista Perez, Petra Schneider, Gisbert Schneider
Virtual screening for compounds that mimic protein-protein interface epitopes. J. Comput. Chem. 33 (5) (2012)
Markus Hartenfeller, Martin Eberle, Peter Meier, Cristina Nieto-Oberhuber, Karl-Heinz Altmann, Gisbert Schneider, Edgar Jacoby, Steffen Renner
Probing the Bioactivity-Relevant Chemical Space of Robust Reactions and Common Molecular Building Blocks. J. Chem. Inf. Model. 52 (5) (2012)
Gisbert Schneider
Designing the molecular future. J. Comput. Aided Mol. Des. 26 (1) (2012)
Markus Hartenfeller, Heiko Zettl, Miriam Walter, Matthias Rupp, Felix Reisen, Ewgenij Proschak, Sascha Weggen, Holger Stark, Gisbert Schneider
Design of Bioactive Compounds. PLoS Comput. Biol. 8 (2) (2012)
Markus Hartenfeller, Martin Eberle, Peter Meier, Cristina Nieto-Oberhuber, Karl-Heinz Altmann, Gisbert Schneider, Edgar Jacoby, Steffen Renner
Molecule Design. J. Chem. Inf. Model. 51 (12) (2011)
Michael Bieler, Ralf Heilker, Herbert Köppen, Gisbert Schneider
Assay Related Target Similarity (ARTS) - Chemogenomics Approach for Quantitative Comparison of Biological Targets. J. Chem. Inf. Model. 51 (8) (2011)
Volker Hähnke, Alexander Klenner, Friedrich Rippmann, Gisbert Schneider
Pharmacophore alignment search tool: Influence of the third dimension on text-based similarity searching. J. Comput. Chem. 32 (8) (2011)
Dragos Horvath, Christian J. Koch, Gisbert Schneider, Gilles Marcou, Alexandre Varnek
Local neighborhood behavior in a combinatorial library context. J. Comput. Aided Mol. Des. 25 (3) (2011)
Alexander Klenner, Michael Reutlinger, Gisbert Schneider
Visualization and virtual screening in molecular property spaces. J. Cheminformatics 3 (S-1) (2011)
Volker Hähnke, Gisbert Schneider
Pharmacophore alignment search tool: Influence of scoring systems on text-based similarity searching. J. Comput. Chem. 32 (8) (2011)
Volker Hähnke, Matthias Rupp, Mireille Krier, Friedrich Rippmann, Gisbert Schneider
Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching. J. Comput. Chem. 31 (15) (2010)
Tim Geppert, Ewgenij Proschak, Gisbert Schneider
Protein-protein docking by shape-complementarity and property matching. J. Comput. Chem. 31 (9) (2010)
Matthias Rupp, Timon Schroeter, Ramona Steri, Ewgenij Proschak, Katja Hansen, Heiko Zettl, Oliver Rau, Manfred Schubert-Zsilavecz, Klaus-Robert Müller, Gisbert Schneider
Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist. J. Cheminformatics 2 (S-1) (2010)
Sarah Keppner, Ewgenij Proschak, Gisbert Schneider, Birgit Spänkuch
SBE13, a newly identified inhibitor of inactive polo-like kinase 1. J. Cheminformatics 2 (S-1) (2010)
Jan A. Hiss, Gisbert Schneider
Architecture, function and prediction of long signal peptides. Briefings Bioinform. 10 (5) (2009)
Volker Hähnke, Bettina Hofmann, Tomislav Grgat, Ewgenij Proschak, Dieter Steinhilber, Gisbert Schneider
PhAST: Pharmacophore alignment search tool. J. Comput. Chem. 30 (5) (2009)
Matthias Rupp, Petra Schneider, Gisbert Schneider
Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches. J. Comput. Chem. 30 (14) (2009)
Bjoern A. Krueger, Tanja Weil, Gisbert Schneider
antagonists. J. Comput. Aided Mol. Des. 23 (12) (2009)
Felix Reisen, Gisbert Schneider, Ewgenij Proschak
Reaction-MQL: Line Notation for Functional Transformation. J. Chem. Inf. Model. 49 (1) (2009)
Andreas Schüller, Marcel Suhartono, Uli Fechner, Yusuf Tanrikulu, Sven Breitung, Ute Scheffer, Michael W. Göbel, Gisbert Schneider
The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA. J. Comput. Aided Mol. Des. 22 (2) (2008)
Ewgenij Proschak, Matthias Rupp, Swetlana Derksen, Gisbert Schneider
Shapelets: Possibilities and limitations of shape-based virtual screening. J. Comput. Chem. 29 (1) (2008)
Andreas Schüller, Gisbert Schneider
Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization. J. Chem. Inf. Model. 48 (7) (2008)
Uli Fechner, Gisbert Schneider
Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo Design. J. Chem. Inf. Model. 47 (2) (2007)
Matthias Rupp, Ewgenij Proschak, Gisbert Schneider
Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity. J. Chem. Inf. Model. 47 (6) (2007)
Ewgenij Proschak, Jörg K. Wegner, Andreas Schüller, Gisbert Schneider, Uli Fechner
Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching. J. Chem. Inf. Model. 47 (2) (2007)
Alexander Böcker, Gisbert Schneider, Andreas Teckentrup
NIPALSTREE: A New Hierarchical Clustering Approach for Large Compound Libraries and Its Application to Virtual Screening. J. Chem. Inf. Model. 46 (6) (2006)
Uli Fechner, Gisbert Schneider
Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design. J. Chem. Inf. Model. 46 (2) (2006)
Michael Meissner, Michael Schmuker, Gisbert Schneider
Optimized Particle Swarm Optimization (OPSO) and its application to artificial neural network training. BMC Bioinform. 7 (2006)
Steffen Renner, Christof H. Schwab, Johann Gasteiger, Gisbert Schneider
Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors. J. Chem. Inf. Model. 46 (6) (2006)
Alexander Böcker, Swetlana Derksen, Elena Schmidt, Andreas Teckentrup, Gisbert Schneider
A Hierarchical Clustering Approach for Large Compound Libraries. J. Chem. Inf. Model. 45 (4) (2005)
Jürgen Paetz, Gisbert Schneider
A neuro-fuzzy approach to virtual screening in molecular bioinformatics. Fuzzy Sets Syst. 152 (1) (2005)
Evgeny Byvatov, Gisbert Schneider
SVM-Based Feature Selection for Characterization of Focused Compound Collections. J. Chem. Inf. Model. 44 (3) (2004)
Jürgen Paetz, Gisbert Schneider
Virtual screening using local neuro-fuzzy rules. FUZZ-IEEE (2004)
Evgeny Byvatov, Uli Fechner, Jens Sadowski, Gisbert Schneider
Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification. J. Chem. Inf. Comput. Sci. 43 (6) (2003)
Uli Fechner, Lutz Franke, Steffen Renner, Petra Schneider, Gisbert Schneider
Comparison of correlation vector methods for ligand-based similarity searching. J. Comput. Aided Mol. Des. 17 (10) (2003)
Gisbert Schneider, Man-Ling Lee, Martin Stahl, Petra Schneider
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. J. Comput. Aided Mol. Des. 14 (5) (2000)
Gisbert Schneider
Neural networks are useful tools for drug design. Neural Networks 13 (1) (2000)
Martin Stahl, Daniel Bur, Gisbert Schneider
Mapping of proteinase active sites by projection of surface-derived correlation vectors. J. Comput. Chem. 20 (3) (1999)
Johannes Schuchhardt, H. Rystedt, Gisbert Schneider, Uwe Hobohm, Paul Wrede
Automatic classification of Loop-Structures in Proteins by an Unsupervised Neural Network. German Conference on Bioinformatics (1997)
Gisbert Schneider, Johannes Schuchhardt, Paul Wrede
Evolutionary optimization in multimodal search space. Biol. Cybern. 74 (3) (1996)
Gisbert Schneider, Johannes Schuchhardt, Paul Wrede
Development of simple fitness landscapes for peptides by artificial neural filter systems. Biol. Cybern. 73 (3) (1995)
Gisbert Schneider, Johannes Schuchhardt, Paul Wrede
Artificial neural networks and simulated molecular evolution are potential tools for sequence-oriented protein design. Comput. Appl. Biosci. 10 (6) (1994)
Gisbert Schneider, Tilman Todt, Paul Wrede
De novo design of peptides and proteins: machine-generated sequences by the PROSA program. Comput. Appl. Biosci. 10 (1) (1994)
Gisbert Schneider, Paul Wrede
Optimizing Amino Acid Sequences by Simulated Molecular Evolution. Parcella (1994)
Gisbert Schneider, Paul Wrede
Zielgerichtetes Design von Aminosäuresequenzen mit Künstlichen Neuronalen Netzen. KI (1993)

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Publication Activity (10 Years)

Top Topics

Top Venues

Gisbert Schneider