Gisbert Schneider

Orcid: 0000-0001-6706-1084

According to our database1, Gisbert Schneider authored at least 71 papers between 1993 and 2024.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

Legend:

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Bibliography

2024
Neural multi-task learning in drug design.
Nat. Mac. Intell., 2024

2023
Designing molecules with autoencoder networks.
Nat. Comput. Sci., 2023

2022
Perplexity-Based Molecule Ranking and Bias Estimation of Chemical Language Models.
J. Chem. Inf. Model., 2022

Structure-based drug design with geometric deep learning.
CoRR, 2022

2021
Geometric deep learning on molecular representations.
Nat. Mach. Intell., 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
AI reflections in 2019.
Nat. Mach. Intell., 2020

Generative molecular design in low data regimes.
Nat. Mach. Intell., 2020

Drug discovery with explainable artificial intelligence.
Nat. Mach. Intell., 2020

Bidirectional Molecule Generation with Recurrent Neural Networks.
J. Chem. Inf. Model., 2020

2019
Mind and machine in drug design.
Nat. Mach. Intell., 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
Recurrent Neural Network Model for Constructive Peptide Design.
J. Chem. Inf. Model., 2018

2017
modlAMP: Python for antimicrobial peptides.
Bioinform., 2017

2016
The quantum chemical search for novel materials and the issue of data processing: The InfoMol project.
J. Comput. Sci., 2016

2014
Machine Learning Estimates of Natural Product Conformational Energies.
PLoS Comput. Biol., 2014

Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors.
J. Chem. Inf. Model., 2014

Go with the flow and accessorize your drugs.
J. Cheminformatics, 2014

Go with the flow: de-orphaning focused combinatorial libraries.
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
Scrutinizing MHC-I Binding Peptides and Their Limits of Variation.
PLoS Comput. Biol., 2013

2012
DOGS: Reaction-Driven <i>de novo</i> Design of Bioactive Compounds.
PLoS Comput. Biol., 2012

Probing the Bioactivity-Relevant Chemical Space of Robust Reactions and Common Molecular Building Blocks.
J. Chem. Inf. Model., 2012

Virtual screening for compounds that mimic protein-protein interface epitopes.
J. Comput. Chem., 2012

Designing the molecular future.
J. Comput. Aided Mol. Des., 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

Visualization and virtual screening in molecular property spaces.
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

Local neighborhood behavior in a combinatorial library context.
J. Comput. Aided Mol. Des., 2011

2010
Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist.
J. Cheminformatics, 2010

SBE13, a newly identified inhibitor of inactive polo-like kinase 1.
J. Cheminformatics, 2010

Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching.
J. Comput. Chem., 2010

Protein-protein docking by shape-complementarity and property matching.
J. Comput. Chem., 2010

2009
Reaction-MQL: Line Notation for Functional Transformation.
J. Chem. Inf. Model., 2009

Distance phenomena in high-dimensional chemical descriptor spaces: Consequences for similarity-based approaches.
J. Comput. Chem., 2009

PhAST: Pharmacophore alignment search tool.
J. Comput. Chem., 2009

Comparative virtual screening and novelty detection for NMDA-Glycine<sub>B</sub> antagonists.
J. Comput. Aided Mol. Des., 2009

Architecture, function and prediction of long signal peptides.
Briefings Bioinform., 2009

2008
Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization.
J. Chem. Inf. Model., 2008

Shapelets: Possibilities and limitations of shape-based virtual screening.
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
Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity.
J. Chem. Inf. Model., 2007

Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching.
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

Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design.
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
A Hierarchical Clustering Approach for Large Compound Libraries.
J. Chem. Inf. Model., 2005

A neuro-fuzzy approach to virtual screening in molecular bioinformatics.
Fuzzy Sets Syst., 2005

2004
SVM-Based Feature Selection for Characterization of Focused Compound Collections.
J. Chem. Inf. Model., 2004

Virtual screening using local neuro-fuzzy rules.
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

Comparison of correlation vector methods for ligand-based similarity searching.
J. Comput. Aided Mol. Des., 2003

2000
Neural networks are useful tools for drug design.
Neural Networks, 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
Evolutionary optimization in multimodal search space.
Biol. Cybern., 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


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