Peter Ertl

Orcid: 0000-0001-6496-4448

According to our database1, Peter Ertl authored at least 38 papers between 2001 and 2024.

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

Timeline

Legend:

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Online presence:

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Bibliography

2024
Database of 4 Million Medicinal Chemistry-Relevant Ring Systems.
J. Chem. Inf. Model., February, 2024

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.
J. Chem. Inf. Model., 2024

2022
Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings.
J. Chem. Inf. Model., 2022

2021
CAVIAR: a method for automatic cavity detection, description and decomposition into subcavities.
J. Comput. Aided Mol. Des., 2021

2020
Identification of Bioisosteric Substituents by a Deep Neural Network.
J. Chem. Inf. Model., 2020

Craig plot 2.0: an interactive navigation in the substituent bioisosteric space.
J. Cheminformatics, 2020

GEN: highly efficient SMILES explorer using autodidactic generative examination networks.
J. Cheminformatics, 2020

Artificial intelligence in chemistry and drug design.
J. Comput. Aided Mol. Des., 2020

Mikrofluidisches Microarray für die Einzelzellanalyse.
Elektrotech. Informationstechnik, 2020

2017
An algorithm to identify functional groups in organic molecules.
J. Cheminformatics, 2017

In silico generation of novel, drug-like chemical matter using the LSTM neural network.
CoRR, 2017

2015
Evaluation of a Semi-Automated Workflow for Fragment Growing.
J. Chem. Inf. Model., 2015

Wikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from Wikipedia.
J. Cheminformatics, 2015

2014
Intuitive Ordering of Scaffolds and Scaffold Similarity Searching Using Scaffold Keys.
J. Chem. Inf. Model., 2014

Visualization of chemical space for medicinal chemists.
J. Cheminformatics, 2014

2013
JSME: a free molecule editor in JavaScript.
J. Cheminformatics, 2013

2012
The Molecule Cloud - compact visualization of large collections of molecules.
J. Cheminformatics, 2012

Gazing into the crystal ball; the future of computer-aided drug design.
J. Comput. Aided Mol. Des., 2012

IADE: a system for intelligent automatic design of bioisosteric analogs.
J. Comput. Aided Mol. Des., 2012

Natural product-likeness score revisited: an open-source, open-data implementation.
BMC Bioinform., 2012

2011
Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data.
J. Chem. Inf. Model., 2011

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Cheminformatics, 2011

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
J. Comput. Aided Mol. Des., 2011

2010
Compound Set Enrichment: A Novel Approach to Analysis of Primary HTS Data.
J. Chem. Inf. Model., 2010

Molecular structure input on the web.
J. Cheminformatics, 2010

2009
Microfluidic Systems for Pathogen Sensing: A Review.
Sensors, 2009

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions.
J. Cheminformatics, 2009

Interdigitated impedance sensors for analysis of biological cells in microfluidic biochips.
Elektrotech. Informationstechnik, 2009

2008
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries.
J. Chem. Inf. Model., 2008

2007
The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification.
J. Chem. Inf. Model., 2007

Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space.
J. Chem. Inf. Model., 2007

Estimation of p<i>K</i><sub>a</sub> for Druglike Compounds Using Semiempirical and Information-Based Descriptors.
J. Chem. Inf. Model., 2007

2006
Applications of Self-Organizing Neural Networks in Virtual Screening and Diversity Selection.
J. Chem. Inf. Model., 2006

Relationships between Molecular Complexity, Biological Activity, and Structural Diversity.
J. Chem. Inf. Model., 2006

Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis.
J. Chem. Inf. Model., 2006

2005
Virtual Computational Chemistry Laboratory - Design and Description.
J. Comput. Aided Mol. Des., 2005

2003
Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups.
J. Chem. Inf. Comput. Sci., 2003

2001
Computational Modeling of a Binding Conformation of the Intermediate L-Histidinal to Histidinol Dehydrogenase.
J. Chem. Inf. Comput. Sci., 2001


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