Zielgerichtetes Design von Aminosäuresequenzen mit Künstlichen Neuronalen Netzen. - Gisbert Schneider; Paul Wrede (KI, 1993)

Optimizing Amino Acid Sequences by Simulated Molecular Evolution. - Gisbert Schneider; Paul Wrede (Parcella, 1994)

Artificial neural networks and simulated molecular evolution are potential tools for sequence-oriented protein design. - Gisbert Schneider; Johannes Schuchhardt; Paul Wrede (Comput. Appl. Biosci., 1994)

De novo design of peptides and proteins: machine-generated sequences by the PROSA program. - Gisbert Schneider; Tilman Todt; Paul Wrede (Comput. Appl. Biosci., 1994)

Protein-Design in machina: künstliche neuronale Netze und simulierte molekulare Evolution. - Gisbert Schneider (Shaker, 1994)

Development of simple fitness landscapes for peptides by artificial neural filter systems. - Gisbert Schneider; Johannes Schuchhardt; Paul Wrede (Biol. Cybern., 1995)

Evolutionary optimization in multimodal search space. - Gisbert Schneider; Johannes Schuchhardt; Paul Wrede (Biol. Cybern., 1996)

Automatic classification of Loop-Structures in Proteins by an Unsupervised Neural Network. - Johannes Schuchhardt; H. Rystedt; Gisbert Schneider; Uwe Hobohm; Paul Wrede (German Conference on Bioinformatics, 1997)

Mapping of proteinase active sites by projection of surface-derived correlation vectors. - Martin Stahl; Daniel Bur; Gisbert Schneider (J. Comput. Chem., 1999)

De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks. - Gisbert Schneider; Man-Ling Lee; Martin Stahl; Petra Schneider (J. Comput. Aided Mol. Des., 2000)

Neural networks are useful tools for drug design. - Gisbert Schneider (Neural Networks, 2000)

Comparison of correlation vector methods for ligand-based similarity searching. - Uli Fechner; Lutz Franke; Steffen Renner; Petra Schneider; Gisbert Schneider (J. Comput. Aided Mol. Des., 2003)

Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification. - Evgeny Byvatov; Uli Fechner; Jens Sadowski; Gisbert Schneider (J. Chem. Inf. Comput. Sci., 2003)

Virtual screening using local neuro-fuzzy rules. - Jürgen Paetz; Gisbert Schneider (FUZZ-IEEE, 2004)

SVM-Based Feature Selection for Characterization of Focused Compound Collections. - Evgeny Byvatov; Gisbert Schneider (J. Chem. Inf. Model., 2004)

A neuro-fuzzy approach to virtual screening in molecular bioinformatics. - Jürgen Paetz; Gisbert Schneider (Fuzzy Sets Syst., 2005)

A Hierarchical Clustering Approach for Large Compound Libraries. - Alexander Böcker; Swetlana Derksen; Elena Schmidt; Andreas Teckentrup; Gisbert Schneider (J. Chem. Inf. Model., 2005)

Optimized Particle Swarm Optimization (OPSO) and its application to artificial neural network training. - Michael Meissner; Michael Schmuker; Gisbert Schneider (BMC Bioinform., 2006)

NIPALSTREE: A New Hierarchical Clustering Approach for Large Compound Libraries and Its Application to Virtual Screening. - Alexander Böcker; Gisbert Schneider; Andreas Teckentrup (J. Chem. Inf. Model., 2006)

Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design. - Uli Fechner; Gisbert Schneider (J. Chem. Inf. Model., 2006)

Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors. - Steffen Renner; Christof H. Schwab; Johann Gasteiger; Gisbert Schneider (J. Chem. Inf. Model., 2006)

Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo Design. - Uli Fechner; Gisbert Schneider (J. Chem. Inf. Model., 2007)

Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching. - Ewgenij Proschak; Jörg K. Wegner; Andreas Schüller; Gisbert Schneider; Uli Fechner (J. Chem. Inf. Model., 2007)

Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity. - Matthias Rupp; Ewgenij Proschak; Gisbert Schneider (J. Chem. Inf. Model., 2007)

The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA. - Andreas Schüller; Marcel Suhartono; Uli Fechner; Yusuf Tanrikulu; Sven Breitung; Ute Scheffer; Michael W. Göbel; Gisbert Schneider (J. Comput. Aided Mol. Des., 2008)

Shapelets: Possibilities and limitations of shape-based virtual screening. - Ewgenij Proschak; Matthias Rupp; Swetlana Derksen; Gisbert Schneider (J. Comput. Chem., 2008)

Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization. - Andreas Schüller; Gisbert Schneider (J. Chem. Inf. Model., 2008)

Architecture, function and prediction of long signal peptides. - Jan A. Hiss; Gisbert Schneider (Briefings Bioinform., 2009)

Comparative virtual screening and novelty detection for NMDA-GlycineB antagonists. - Bjoern A. Krueger; Tanja Weil; Gisbert Schneider (J. Comput. Aided Mol. Des., 2009)

PhAST: Pharmacophore alignment search tool. - Volker Hähnke; Bettina Hofmann; Tomislav Grgat; Ewgenij Proschak; Dieter Steinhilber; Gisbert Schneider (J. Comput. Chem., 2009)

Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches. - Matthias Rupp; Petra Schneider; Gisbert Schneider (J. Comput. Chem., 2009)

Reaction-MQL: Line Notation for Functional Transformation. - Felix Reisen; Gisbert Schneider; Ewgenij Proschak (J. Chem. Inf. Model., 2009)

Protein-protein docking by shape-complementarity and property matching. - Tim Geppert; Ewgenij Proschak; Gisbert Schneider (J. Comput. Chem., 2010)

Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching. - Volker Hähnke; Matthias Rupp; Mireille Krier; Friedrich Rippmann; Gisbert Schneider (J. Comput. Chem., 2010)

SBE13, a newly identified inhibitor of inactive polo-like kinase 1. - Sarah Keppner; Ewgenij Proschak; Gisbert Schneider; Birgit Spänkuch (J. Cheminformatics, 2010)

Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist. - Matthias Rupp; Timon Schroeter; Ramona Steri; Ewgenij Proschak; Katja Hansen; Heiko Zettl; Oliver Rau; Manfred Schubert-Zsilavecz; Klaus-Robert Müller; Gisbert Schneider (J. Cheminformatics, 2010)

Local neighborhood behavior in a combinatorial library context. - Dragos Horvath; Christian J. Koch; Gisbert Schneider; Gilles Marcou; Alexandre Varnek (J. Comput. Aided Mol. Des., 2011)

Pharmacophore alignment search tool: Influence of the third dimension on text-based similarity searching. - Volker Hähnke; Alexander Klenner; Friedrich Rippmann; Gisbert Schneider (J. Comput. Chem., 2011)

Pharmacophore alignment search tool: Influence of scoring systems on text-based similarity searching. - Volker Hähnke; Gisbert Schneider (J. Comput. Chem., 2011)

Visualization and virtual screening in molecular property spaces. - Alexander Klenner; Michael Reutlinger; Gisbert Schneider (J. Cheminformatics, 2011)

Assay Related Target Similarity (ARTS) - Chemogenomics Approach for Quantitative Comparison of Biological Targets. - Michael Bieler; Ralf Heilker; Herbert Köppen; Gisbert Schneider (J. Chem. Inf. Model., 2011)

A Collection of Robust Organic Synthesis Reactions for In Silico Molecule Design. - Markus Hartenfeller; Martin Eberle; Peter Meier 002; Cristina Nieto-Oberhuber; Karl-Heinz Altmann; Gisbert Schneider; Edgar Jacoby; Steffen Renner (J. Chem. Inf. Model., 2011)

Designing the molecular future. - Gisbert Schneider (J. Comput. Aided Mol. Des., 2012)

Virtual screening for compounds that mimic protein-protein interface epitopes. - Tim Geppert; Felix Reisen; Max Pillong; Volker Hähnke; Yusuf Tanrikulu; Christian P. Koch; Anna Maria Perna; Tatiana Batista Perez; Petra Schneider; Gisbert Schneider (J. Comput. Chem., 2012)

Probing the Bioactivity-Relevant Chemical Space of Robust Reactions and Common Molecular Building Blocks. - Markus Hartenfeller; Martin Eberle; Peter Meier 002; Cristina Nieto-Oberhuber; Karl-Heinz Altmann; Gisbert Schneider; Edgar Jacoby; Steffen Renner (J. Chem. Inf. Model., 2012)

DOGS: Reaction-Driven de novo Design of Bioactive Compounds. - Markus Hartenfeller; Heiko Zettl; Miriam Walter; Matthias Rupp; Felix Reisen; Ewgenij Proschak; Sascha Weggen; Holger Stark; Gisbert Schneider (PLoS Comput. Biol., 2012)

Scrutinizing MHC-I Binding Peptides and Their Limits of Variation. - Christian P. Koch; Anna Maria Perna; Max Pillong; Nickolay K. Todoroff; Paul Wrede; Gerd Folkers; Jan A. Hiss; Gisbert Schneider (PLoS Comput. Biol., 2013)

Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors. - Jens Kunze; Nickolay Todoroff; Tiago Rodrigues; Petra Schneider; Gisbert Schneider (J. Cheminformatics, 2014)

Peptide lineup against Gram-negative bacterial infection - first-in-class peptide inhibitor of H. pylori HtrA. - Anna Maria Perna; Thomas Schmidt; Tim Fugmann; Nicole Tegtmeyer; Steffen Backert; Silja Wessler; Gisbert Schneider (J. Cheminformatics, 2014)

Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation. - Daniel Reker; Tiago Rodrigues; Petra Schneider; Gisbert Schneider (J. Cheminformatics, 2014)

Go with the flow: de-orphaning focused combinatorial libraries. - Michael Reutlinger; Tiago Rodrigues; Petra Schneider; Gisbert Schneider (J. Cheminformatics, 2014)

Go with the flow and accessorize your drugs. - Gisbert Schneider (J. Cheminformatics, 2014)

Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors. - Jens Kunze; Nickolay Todoroff; Petra Schneider; Tiago Rodrigues; Tim Geppert; Felix Reisen; Herman Schreuder; Joachim Saas; Gerhard Hessler; Karl-Heinz Baringhaus; Gisbert Schneider (J. Chem. Inf. Model., 2014)

Machine Learning Estimates of Natural Product Conformational Energies. - Matthias Rupp; Matthias R. Bauer; Rainer Wilcken; Andreas Lange; Michael Reutlinger; Frank M. Boeckler; Gisbert Schneider (PLoS Comput. Biol., 2014)

The quantum chemical search for novel materials and the issue of data processing: The InfoMol project. - Hans Peter Lüthi; Stefan N. Heinen; Gisbert Schneider; Andreas Glöss; Martin P. Brändle; Rollin A. King; Edward Pyzer-Knapp; Fahhad H. Alharbi; Sabre Kais (J. Comput. Sci., 2016)

modlAMP: Python for antimicrobial peptides. - Alex T. Müller; Gisela Gabernet; Jan A. Hiss; Gisbert Schneider (Bioinform., 2017)

Recurrent Neural Network Model for Constructive Peptide Design. - Alex T. Müller; Jan A. Hiss; Gisbert Schneider (J. Chem. Inf. Model., 2018)

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies. - Christoph Alexander Bauer; Gisbert Schneider; Andreas H. Göller (J. Cheminformatics, 2019)

Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis. - Alexander Button; Daniel Merk; Jan A. Hiss; Gisbert Schneider (Nat. Mach. Intell., 2019)

Mind and machine in drug design. - Gisbert Schneider (Nat. Mach. Intell., 2019)

Bidirectional Molecule Generation with Recurrent Neural Networks. - Francesca Grisoni; Michael Moret; Robin Lingwood; Gisbert Schneider (J. Chem. Inf. Model., 2020)

Drug discovery with explainable artificial intelligence. - José Jiménez-Luna; Francesca Grisoni; Gisbert Schneider (Nat. Mach. Intell., 2020)

Generative molecular design in low data regimes. - Michael Moret; Lukas Friedrich; Francesca Grisoni; Daniel Merk; Gisbert Schneider (Nat. Mach. Intell., 2020)

AI reflections in 2019. - 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 001; Przemyslaw Palka; Paolo Torroni; et al. (Nat. Mach. Intell., 2020)

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. - 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; et al. (J. Chem. Inf. Model., 2021)

Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment. - José Jiménez-Luna; Miha Skalic; Nils Weskamp; Gisbert Schneider (J. Chem. Inf. Model., 2021)

Geometric deep learning on molecular representations. - Kenneth Atz; Francesca Grisoni; Gisbert Schneider (Nat. Mach. Intell., 2021)

Structure-based drug design with geometric deep learning. - Clemens Isert; Kenneth Atz; Gisbert Schneider (CoRR, 2022)

Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models. - Michael Moret; Francesca Grisoni; Paul Katzberger; Gisbert Schneider (J. Chem. Inf. Model., 2022)

Designing molecules with autoencoder networks. - Agnieszka Ilnicka; Gisbert Schneider (Nat. Comput. Sci., 2023)

Neural multi-task learning in drug design. - Stephan Allenspach; Jan A. Hiss; Gisbert Schneider (Nat. Mac. Intell., 2024)