Peter Ertl

Publication Activity (10 Years)

Years Active: 2001-2024
Publications (10 Years): 12

Top Topics

Chemical Compounds

Similarity Searching

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

J. Comput. Aided Mol. Des.

Publications

Wouter Heyndrickx, Lewis H. Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Adam Zalewski, Anastasia Pentina, Lina Humbeck, Martijn Oldenhof, Ritsuya Niwayama, Peter Schmidtke, Nikolas Fechner, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balazs Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher N. Luscombe, Darren V. S. Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen D. Pickett, Gergely Ács, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, Hugo Ceulemans
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. J. Chem. Inf. Model. 64 (7) (2024)
Peter Ertl
Database of 4 Million Medicinal Chemistry-Relevant Ring Systems. J. Chem. Inf. Model. 64 (4) (2024)
Peter Ertl
Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings. J. Chem. Inf. Model. 62 (9) (2022)
Jean-Rémy Marchand, Bernard Pirard, Peter Ertl, Finton Sirockin
CAVIAR: a method for automatic cavity detection, description and decomposition into subcavities. J. Comput. Aided Mol. Des. 35 (6) (2021)
Peter Ertl
Identification of Bioisosteric Substituents by a Deep Neural Network. J. Chem. Inf. Model. 60 (7) (2020)
Peter Ertl
Craig plot 2.0: an interactive navigation in the substituent bioisosteric space. J. Cheminformatics 12 (1) (2020)
Mario Rothbauer, Patrick Schuller, Reza Afkhami, Heinz D. Wanzenboeck, Peter Ertl, Helene Zirath
Mikrofluidisches Microarray für die Einzelzellanalyse. Elektrotech. Informationstechnik 137 (3) (2020)
Ruud van Deursen, Peter Ertl, Igor V. Tetko, Guillaume Godin
GEN: highly efficient SMILES explorer using autodidactic generative examination networks. J. Cheminformatics 12 (1) (2020)
Nathan Brown, Peter Ertl, Richard A. Lewis, Torsten Luksch, Daniel Reker, Nadine Schneider
Artificial intelligence in chemistry and drug design. J. Comput. Aided Mol. Des. 34 (7) (2020)
Ruud van Deursen, Peter Ertl, Igor V. Tetko, Guillaume Godin
GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks. CoRR (2019)
Peter Ertl, Richard Lewis, Eric J. Martin, Valery R. Polyakov
In silico generation of novel, drug-like chemical matter using the LSTM neural network. CoRR (2017)
Peter Ertl
An algorithm to identify functional groups in organic molecules. J. Cheminformatics 9 (1) (2017)
Bernard Pirard, Peter Ertl
Evaluation of a Semi-Automated Workflow for Fragment Growing. J. Chem. Inf. Model. 55 (1) (2015)
Peter Ertl, Luc Patiny, Thomas Sander, Christian Rufener, Michaël Zasso
Wikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from Wikipedia. J. Cheminformatics 7 (2015)
Peter Ertl
Visualization of chemical space for medicinal chemists. J. Cheminformatics 6 (S-1) (2014)
Peter Ertl
Intuitive Ordering of Scaffolds and Scaffold Similarity Searching Using Scaffold Keys. J. Chem. Inf. Model. 54 (6) (2014)
Bruno Bienfait, Peter Ertl
JSME: a free molecule editor in JavaScript. J. Cheminformatics 5 (2013)
Peter Ertl, Richard Lewis
IADE: a system for intelligent automatic design of bioisosteric analogs. J. Comput. Aided Mol. Des. 26 (11) (2012)
Peter Ertl, Bernhard Rohde
The Molecule Cloud - compact visualization of large collections of molecules. J. Cheminformatics 4 (2012)
Kalai Vanii, Pablo Moreno, Andreas Truszkowski, Peter Ertl, Christoph Steinbeck
Natural product-likeness score revisited: an open-source, open-data implementation. BMC Bioinform. 13 (2012)
Eric J. Martin, Peter Ertl, Peter Hunt, José S. Duca, Richard Lewis
Gazing into the crystal ball; the future of computer-aided drug design. J. Comput. Aided Mol. Des. 26 (1) (2012)
Iurii Sushko, Anil Kumar Pandey, Sergii Novotarskyi, Robert Körner, Matthias Rupp, Wolfram Teetz, Stefan Brandmaier, Ahmed Abdelaziz, Volodymyr V. Prokopenko, Vsevolod Yu. Tanchuk, Roberto Todeschini, Alexandre Varnek, Gilles Marcou, Peter Ertl, Vladimir Potemkin, Maria Grishina, Johann Gasteiger, Igor I. Baskin, Vladimir A. Palyulin, Eugene V. Radchenko, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa, Qing-You Zhang, Andreas Bender, Florian Nigsch, Luc Patiny, Antony J. Williams, Valery Tkachenko, Igor V. Tetko
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Cheminformatics 3 (S-1) (2011)
Thibault Varin, Ansgar Schuffenhauer, Peter Ertl, Steffen Renner
Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data. J. Chem. Inf. Model. 51 (7) (2011)
Iurii Sushko, Sergii Novotarskyi, Robert Körner, Anil Kumar Pandey, Matthias Rupp, Wolfram Teetz, Stefan Brandmaier, Ahmed Abdelaziz, Volodymyr V. Prokopenko, Vsevolod Yu. Tanchuk, Roberto Todeschini, Alexandre Varnek, Gilles Marcou, Peter Ertl, Vladimir Potemkin, Maria Grishina, Johann Gasteiger, Christof H. Schwab, Igor I. Baskin, Vladimir A. Palyulin, Eugene V. Radchenko, William J. Welsh, Vladyslav V. Kholodovych, Dmitriy Chekmarev, Artem Cherkasov, João Aires-de-Sousa, Qing-You Zhang, Andreas Bender, Florian Nigsch, Luc Patiny, Antony J. Williams, Valery Tkachenko, Igor V. Tetko
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information. J. Comput. Aided Mol. Des. 25 (6) (2011)
Peter Ertl
Molecular structure input on the web. J. Cheminformatics 2 (2010)
Thibault Varin, Hanspeter Gubler, Christian N. Parker, Ji-Hu Zhang, Pichai Raman, Peter Ertl, Ansgar Schuffenhauer
Compound Set Enrichment: A Novel Approach to Analysis of Primary HTS Data. J. Chem. Inf. Model. 50 (12) (2010)
Peter Ertl, Rudolf Heer
Interdigitated impedance sensors for analysis of biological cells in microfluidic biochips. Elektrotech. Informationstechnik 126 (1-2) (2009)
Peter Ertl, Ansgar Schuffenhauer
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. J. Cheminformatics 1 (2009)
Jürgen Mairhofer, Kriemhilt Roppert, Peter Ertl
Microfluidic Systems for Pathogen Sensing: A Review. Sensors 9 (6) (2009)
Peter Ertl, Silvio Roggo, Ansgar Schuffenhauer
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries. J. Chem. Inf. Model. 48 (1) (2008)
Stephen P. Jelfs, Peter Ertl, Paul Selzer
for Druglike Compounds Using Semiempirical and Information-Based Descriptors. J. Chem. Inf. Model. 47 (2) (2007)
Ansgar Schuffenhauer, Nathan Brown, Peter Ertl, Jeremy L. Jenkins, Paul Selzer, Jacques Hamon
Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space. J. Chem. Inf. Model. 47 (2) (2007)
Ansgar Schuffenhauer, Peter Ertl, Silvio Roggo, Stefan Wetzel, Marcus A. Koch, Herbert Waldmann
The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification. J. Chem. Inf. Model. 47 (1) (2007)
Paul Selzer, Peter Ertl
Applications of Self-Organizing Neural Networks in Virtual Screening and Diversity Selection. J. Chem. Inf. Model. 46 (6) (2006)
Milan Ganguly, Nathan Brown, Ansgar Schuffenhauer, Peter Ertl, Valerie J. Gillet, Paulette A. Greenidge
Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis. J. Chem. Inf. Model. 46 (5) (2006)
Ansgar Schuffenhauer, Nathan Brown, Paul Selzer, Peter Ertl, Edgar Jacoby
Relationships between Molecular Complexity, Biological Activity, and Structural Diversity. J. Chem. Inf. Model. 46 (2) (2006)
Igor V. Tetko, Johann Gasteiger, Roberto Todeschini, Andrea Mauri, David J. Livingstone, Peter Ertl, Vladimir A. Palyulin, Eugene V. Radchenko, Nikolai S. Zefirov, Alexander S. Makarenko, Vsevolod Yu. Tanchuk, Volodymyr V. Prokopenko
Virtual Computational Chemistry Laboratory - Design and Description. J. Comput. Aided Mol. Des. 19 (6) (2005)
Peter Ertl
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. 43 (2) (2003)
Keigo Gohda, Daisaku Ohta, Genji Iwasaki, Peter Ertl, Olivier Jacob
Computational Modeling of a Binding Conformation of the Intermediate L-Histidinal to Histidinol Dehydrogenase. J. Chem. Inf. Comput. Sci. 41 (2) (2001)