Gisbert Schneider
Orcid: 0000-0001-6706-1084
According to our database1,
Gisbert Schneider
authored at least 70 papers
between 1993 and 2023.
Collaborative distances:
Collaborative distances:
Timeline
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Bibliography
2023
2022
J. Chem. Inf. Model., 2022
2021
Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment.
J. Chem. Inf. Model., 2021
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., 2021
2020
J. Chem. Inf. Model., 2020
2019
Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis.
Nat. Mach. Intell., 2019
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, 2019
2018
J. Chem. Inf. Model., 2018
2017
2016
The quantum chemical search for novel materials and the issue of data processing: The InfoMol project.
J. Comput. Sci., 2016
2014
PLoS Comput. Biol., 2014
Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors.
J. Chem. Inf. Model., 2014
J. Cheminformatics, 2014
Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation.
J. Cheminformatics, 2014
Peptide lineup against Gram-negative bacterial infection - first-in-class peptide inhibitor of H. pylori HtrA.
J. Cheminformatics, 2014
Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors.
J. Cheminformatics, 2014
2013
PLoS Comput. Biol., 2013
2012
PLoS Comput. Biol., 2012
Probing the Bioactivity-Relevant Chemical Space of Robust Reactions and Common Molecular Building Blocks.
J. Chem. Inf. Model., 2012
J. Comput. Chem., 2012
2011
A Collection of Robust Organic Synthesis Reactions for <i>In Silico</i> Molecule Design.
J. Chem. Inf. Model., 2011
Assay Related Target Similarity (ARTS) - Chemogenomics Approach for Quantitative Comparison of Biological Targets.
J. Chem. Inf. Model., 2011
J. Cheminformatics, 2011
Pharmacophore alignment search tool: Influence of scoring systems on text-based similarity searching.
J. Comput. Chem., 2011
Pharmacophore alignment search tool: Influence of the third dimension on text-based similarity searching.
J. Comput. Chem., 2011
J. Comput. Aided Mol. Des., 2011
2010
Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist.
J. Cheminformatics, 2010
J. Cheminformatics, 2010
Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching.
J. Comput. Chem., 2010
J. Comput. Chem., 2010
2009
J. Chem. Inf. Model., 2009
Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches.
J. Comput. Chem., 2009
Comparative virtual screening and novelty detection for NMDA-Glycine<sub>B</sub> antagonists.
J. Comput. Aided Mol. Des., 2009
Briefings Bioinform., 2009
2008
Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization.
J. Chem. Inf. Model., 2008
J. Comput. Chem., 2008
The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA.
J. Comput. Aided Mol. Des., 2008
2007
J. Chem. Inf. Model., 2007
J. Chem. Inf. Model., 2007
Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo Design.
J. Chem. Inf. Model., 2007
2006
Impact of Conformational Flexibility on Three-Dimensional Similarity Searching Using Correlation Vectors.
J. Chem. Inf. Model., 2006
J. Chem. Inf. Model., 2006
NIPALSTREE: A New Hierarchical Clustering Approach for Large Compound Libraries and Its Application to Virtual Screening.
J. Chem. Inf. Model., 2006
Optimized Particle Swarm Optimization (OPSO) and its application to artificial neural network training.
BMC Bioinform., 2006
2005
J. Chem. Inf. Model., 2005
Fuzzy Sets Syst., 2005
2004
J. Chem. Inf. Model., 2004
Proceedings of the IEEE International Conference on Fuzzy Systems, 2004
2003
Comparison of Support Vector Machine and Artificial Neural Network Systems for Drug/Nondrug Classification.
J. Chem. Inf. Comput. Sci., 2003
J. Comput. Aided Mol. Des., 2003
2000
De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks.
J. Comput. Aided Mol. Des., 2000
1999
Mapping of proteinase active sites by projection of surface-derived correlation vectors.
J. Comput. Chem., 1999
1997
Automatic classification of Loop-Structures in Proteins by an Unsupervised Neural Network.
Proceedings of the German Conference on Bioinformatics, 1997
1996
1995
Development of simple fitness landscapes for peptides by artificial neural filter systems.
Biol. Cybern., 1995
1994
Protein-Design in machina: künstliche neuronale Netze und simulierte molekulare Evolution.
PhD thesis, 1994
De novo design of peptides and proteins: machine-generated sequences by the PROSA program.
Comput. Appl. Biosci., 1994
Artificial neural networks and simulated molecular evolution are potential tools for sequence-oriented protein design.
Comput. Appl. Biosci., 1994
Optimizing Amino Acid Sequences by Simulated Molecular Evolution.
Proceedings of the Parcella 1994, 1994
1993
Zielgerichtetes Design von Aminosäuresequenzen mit Künstlichen Neuronalen Netzen.
Proceedings of the Grundlagen und Anwendungen der Künstlichen Intelligenz, 1993