Gisbert Schneider

74 papers B 1Misc 1Journal 69Unranked 2

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	AIM: Adaptive Intervention for Deep Multi-task Learning of Molecular Properties. CoRR Mason Minot, Gisbert Schneider
2024	J	`jnl`	Neural multi-task learning in drug design. Nat. Mac. Intell. Stephan Allenspach, Jan A. Hiss, Gisbert Schneider
2023	J	`jnl`	Designing molecules with autoencoder networks. Nat. Comput. Sci. Agnieszka Ilnicka, Gisbert Schneider
2022	J	`jnl`	Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models. J. Chem. Inf. Model. Michael Moret, Francesca Grisoni, Paul Katzberger, Gisbert Schneider
2022	J	`jnl`	Structure-based drug design with geometric deep learning. CoRR Clemens Isert, Kenneth Atz, Gisbert Schneider
2021	J	`jnl`	Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment. J. Chem. Inf. Model. José Jiménez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider
2021	J	`jnl`	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. 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
2021	J	`jnl`	Geometric Deep Learning on Molecular Representations. CoRR Kenneth Atz, Francesca Grisoni, Gisbert Schneider
2021	J	`jnl`	Geometric deep learning on molecular representations. Nat. Mach. Intell. Kenneth Atz, Francesca Grisoni, Gisbert Schneider
2020	J	`jnl`	AI reflections in 2019. Nat. Mach. Intell. 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, Emanuel Moss, Iyad Rahwan, Ken Goldberg, David Howard, Luciano Floridi, Jack Stilgoe
2020	J	`jnl`	Bidirectional Molecule Generation with Recurrent Neural Networks. J. Chem. Inf. Model. Francesca Grisoni, Michael Moret, Robin Lingwood, Gisbert Schneider
2020	J	`jnl`	Drug discovery with explainable artificial intelligence. CoRR José Jiménez-Luna, Francesca Grisoni, Gisbert Schneider
2020	J	`jnl`	Drug discovery with explainable artificial intelligence. Nat. Mach. Intell. José Jiménez-Luna, Francesca Grisoni, Gisbert Schneider
2020	J	`jnl`	Generative molecular design in low data regimes. Nat. Mach. Intell. Michael Moret, Lukas Friedrich, Francesca Grisoni, Daniel Merk, Gisbert Schneider
2019	J	`jnl`	Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis. Nat. Mach. Intell. Alexander Button, Daniel Merk, Jan A. Hiss, Gisbert Schneider
2019	J	`jnl`	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 Christoph Alexander Bauer, Gisbert Schneider, Andreas H. Göller
2019	J	`jnl`	Mind and machine in drug design. Nat. Mach. Intell. Gisbert Schneider
2018	J	`jnl`	Recurrent Neural Network Model for Constructive Peptide Design. J. Chem. Inf. Model. Alex T. Müller, Jan A. Hiss, Gisbert Schneider
2017	J	`jnl`	modlAMP: Python for antimicrobial peptides. Bioinform. Alex T. Müller, Gisela Gabernet, Jan A. Hiss, Gisbert Schneider
2016	J	`jnl`	The quantum chemical search for novel materials and the issue of data processing: The InfoMol project. J. Comput. Sci. Hans Peter Lüthi, Stefan N. Heinen, Gisbert Schneider, Andreas Glöss, Martin P. Brändle, Rollin A. King, Edward Pyzer-Knapp, Fahhad H. Alharbi, Sabre Kais
2014	J	`jnl`	Go with the flow and accessorize your drugs. J. Cheminformatics Gisbert Schneider
2014	J	`jnl`	Go with the flow: de-orphaning focused combinatorial libraries. J. Cheminformatics Michael Reutlinger, Tiago Rodrigues, Petra Schneider, Gisbert Schneider
2014	J	`jnl`	Machine Learning Estimates of Natural Product Conformational Energies. PLoS Comput. Biol. Matthias Rupp, Matthias R. Bauer, Rainer Wilcken, Andreas Lange, Michael Reutlinger, Frank M. Boeckler, Gisbert Schneider
2014	J	`jnl`	Peptide lineup against Gram-negative bacterial infection - first-in-class peptide inhibitor of H. pylori HtrA. J. Cheminformatics Anna Maria Perna, Thomas Schmidt, Tim Fugmann, Nicole Tegtmeyer, Steffen Backert, Silja Wessler, Gisbert Schneider
2014	J	`jnl`	Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation. J. Cheminformatics Daniel Reker, Tiago Rodrigues, Petra Schneider, Gisbert Schneider
2014	J	`jnl`	Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors. J. Chem. Inf. Model. Jens Kunze, Nickolay Todoroff, Petra Schneider, Tiago Rodrigues, Tim Geppert, Felix Reisen, Herman Schreuder, Joachim Saas, Gerhard Hessler, Karl-Heinz Baringhaus, Gisbert Schneider
2014	J	`jnl`	Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors. J. Cheminformatics Jens Kunze, Nickolay Todoroff, Tiago Rodrigues, Petra Schneider, Gisbert Schneider
2013	J	`jnl`	Scrutinizing MHC-I Binding Peptides and Their Limits of Variation. PLoS Comput. Biol. Christian P. Koch, Anna Maria Perna, Max Pillong, Nickolay K. Todoroff, Paul Wrede, Gerd Folkers, Jan A. Hiss, Gisbert Schneider
2012	J	`jnl`	DOGS: Reaction-Driven PLoS Comput. Biol. Markus Hartenfeller, Heiko Zettl, Miriam Walter, Matthias Rupp, Felix Reisen, Ewgenij Proschak, Sascha Weggen, Holger Stark, Gisbert Schneider
2012	J	`jnl`	Designing the molecular future. J. Comput. Aided Mol. Des. Gisbert Schneider
2012	J	`jnl`	Probing the Bioactivity-Relevant Chemical Space of Robust Reactions and Common Molecular Building Blocks. J. Chem. Inf. Model. Markus Hartenfeller, Martin Eberle, Peter Meier, Cristina Nieto-Oberhuber, Karl-Heinz Altmann, Gisbert Schneider, Edgar Jacoby, Steffen Renner
2012	J	`jnl`	Virtual screening for compounds that mimic protein-protein interface epitopes. J. Comput. Chem. Tim Geppert, Felix Reisen, Max Pillong, Volker Hähnke, Yusuf Tanrikulu, Christian P. Koch, Anna Maria Perna, Tatiana Batista Perez, Petra Schneider, Gisbert Schneider
2011	J	`jnl`	A Collection of Robust Organic Synthesis Reactions for J. Chem. Inf. Model. Markus Hartenfeller, Martin Eberle, Peter Meier, Cristina Nieto-Oberhuber, Karl-Heinz Altmann, Gisbert Schneider, Edgar Jacoby, Steffen Renner
2011	J	`jnl`	Assay Related Target Similarity (ARTS) - Chemogenomics Approach for Quantitative Comparison of Biological Targets. J. Chem. Inf. Model. Michael Bieler, Ralf Heilker, Herbert Köppen, Gisbert Schneider
2011	J	`jnl`	Local neighborhood behavior in a combinatorial library context. J. Comput. Aided Mol. Des. Dragos Horvath, Christian J. Koch, Gisbert Schneider, Gilles Marcou, Alexandre Varnek
2011	J	`jnl`	Pharmacophore alignment search tool: Influence of scoring systems on text-based similarity searching. J. Comput. Chem. Volker Hähnke, Gisbert Schneider
2011	J	`jnl`	Pharmacophore alignment search tool: Influence of the third dimension on text-based similarity searching. J. Comput. Chem. Volker Hähnke, Alexander Klenner, Friedrich Rippmann, Gisbert Schneider
2011	J	`jnl`	Visualization and virtual screening in molecular property spaces. J. Cheminformatics Alexander Klenner, Michael Reutlinger, Gisbert Schneider
2010	J	`jnl`	Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist. J. Cheminformatics Matthias Rupp, Timon Schroeter, Ramona Steri, Ewgenij Proschak, Katja Hansen, Heiko Zettl, Oliver Rau, Manfred Schubert-Zsilavecz, Klaus-Robert Müller, Gisbert Schneider
2010	J	`jnl`	Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching. J. Comput. Chem. Volker Hähnke, Matthias Rupp, Mireille Krier, Friedrich Rippmann, Gisbert Schneider
2010	J	`jnl`	Protein-protein docking by shape-complementarity and property matching. J. Comput. Chem. Tim Geppert, Ewgenij Proschak, Gisbert Schneider
2010	J	`jnl`	SBE13, a newly identified inhibitor of inactive polo-like kinase 1. J. Cheminformatics Sarah Keppner, Ewgenij Proschak, Gisbert Schneider, Birgit Spänkuch
2009	J	`jnl`	Architecture, function and prediction of long signal peptides. Briefings Bioinform. Jan A. Hiss, Gisbert Schneider
2009	J	`jnl`	Comparative virtual screening and novelty detection for NMDA-Glycine J. Comput. Aided Mol. Des. Bjoern A. Krueger, Tanja Weil, Gisbert Schneider
2009	J	`jnl`	Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches. J. Comput. Chem. Matthias Rupp, Petra Schneider, Gisbert Schneider
2009	J	`jnl`	PhAST: Pharmacophore alignment search tool. J. Comput. Chem. Volker Hähnke, Bettina Hofmann, Tomislav Grgat, Ewgenij Proschak, Dieter Steinhilber, Gisbert Schneider
2009	J	`jnl`	Reaction-MQL: Line Notation for Functional Transformation. J. Chem. Inf. Model. Felix Reisen, Gisbert Schneider, Ewgenij Proschak
2008	J	`jnl`	Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization. J. Chem. Inf. Model. Andreas Schüller, Gisbert Schneider
2008	J	`jnl`	Shapelets: Possibilities and limitations of shape-based virtual screening. J. Comput. Chem. Ewgenij Proschak, Matthias Rupp, Swetlana Derksen, Gisbert Schneider
2008	J	`jnl`	The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA. J. Comput. Aided Mol. Des. Andreas Schüller, Marcel Suhartono, Uli Fechner, Yusuf Tanrikulu, Sven Breitung, Ute Scheffer, Michael W. Göbel, Gisbert Schneider
2007	J	`jnl`	Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo Design. J. Chem. Inf. Model. Uli Fechner, Gisbert Schneider
2007	J	`jnl`	Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity. J. Chem. Inf. Model. Matthias Rupp, Ewgenij Proschak, Gisbert Schneider
2007	J	`jnl`	Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching. J. Chem. Inf. Model. Ewgenij Proschak, Jörg K. Wegner, Andreas Schüller, Gisbert Schneider, Uli Fechner
2006	J	`jnl`	Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design. J. Chem. Inf. Model. Uli Fechner, Gisbert Schneider
2006	J	`jnl`	Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors. J. Chem. Inf. Model. Steffen Renner, Christof H. Schwab, Johann Gasteiger, Gisbert Schneider
2006	J	`jnl`	NIPALSTREE: A New Hierarchical Clustering Approach for Large Compound Libraries and Its Application to Virtual Screening. J. Chem. Inf. Model. Alexander Böcker, Gisbert Schneider, Andreas Teckentrup
2006	J	`jnl`	Optimized Particle Swarm Optimization (OPSO) and its application to artificial neural network training. BMC Bioinform. Michael Meissner, Michael Schmuker, Gisbert Schneider
2005	J	`jnl`	A Hierarchical Clustering Approach for Large Compound Libraries. J. Chem. Inf. Model. Alexander Böcker, Swetlana Derksen, Elena Schmidt, Andreas Teckentrup, Gisbert Schneider
2005	J	`jnl`	A neuro-fuzzy approach to virtual screening in molecular bioinformatics. Fuzzy Sets Syst. Jürgen Paetz, Gisbert Schneider
2004	J	`jnl`	SVM-Based Feature Selection for Characterization of Focused Compound Collections. J. Chem. Inf. Model. Evgeny Byvatov, Gisbert Schneider
2004	B	`conf`	Virtual screening using local neuro-fuzzy rules. FUZZ-IEEE Jürgen Paetz, Gisbert Schneider
2003	J	`jnl`	Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification. J. Chem. Inf. Comput. Sci. Evgeny Byvatov, Uli Fechner, Jens Sadowski, Gisbert Schneider
2003	J	`jnl`	Comparison of correlation vector methods for ligand-based similarity searching. J. Comput. Aided Mol. Des. Uli Fechner, Lutz Franke, Steffen Renner, Petra Schneider, Gisbert Schneider
2000	J	`jnl`	De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. J. Comput. Aided Mol. Des. Gisbert Schneider, Man-Ling Lee, Martin Stahl, Petra Schneider
2000	J	`jnl`	Neural networks are useful tools for drug design. Neural Networks Gisbert Schneider
1999	J	`jnl`	Mapping of proteinase active sites by projection of surface-derived correlation vectors. J. Comput. Chem. Martin Stahl, Daniel Bur, Gisbert Schneider
1997	—	`conf`	Automatic classification of Loop-Structures in Proteins by an Unsupervised Neural Network. German Conference on Bioinformatics Johannes Schuchhardt, H. Rystedt, Gisbert Schneider, Uwe Hobohm, Paul Wrede
1996	J	`jnl`	Evolutionary optimization in multimodal search space. Biol. Cybern. Gisbert Schneider, Johannes Schuchhardt, Paul Wrede
1995	J	`jnl`	Development of simple fitness landscapes for peptides by artificial neural filter systems. Biol. Cybern. Gisbert Schneider, Johannes Schuchhardt, Paul Wrede
1994	J	`jnl`	Artificial neural networks and simulated molecular evolution are potential tools for sequence-oriented protein design. Comput. Appl. Biosci. Gisbert Schneider, Johannes Schuchhardt, Paul Wrede
1994	J	`jnl`	De novo design of peptides and proteins: machine-generated sequences by the PROSA program. Comput. Appl. Biosci. Gisbert Schneider, Tilman Todt, Paul Wrede
1994	—	`conf`	Optimizing Amino Acid Sequences by Simulated Molecular Evolution. Parcella Gisbert Schneider, Paul Wrede
1994	—	`—`	Protein-Design in machina: künstliche neuronale Netze und simulierte molekulare Evolution. Gisbert Schneider
1993	Misc	`conf`	Zielgerichtetes Design von Aminosäuresequenzen mit Künstlichen Neuronalen Netzen. KI Gisbert Schneider, Paul Wrede