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2020 – today
- 2024
[j37]Peter Ertl
:
Database of 4 Million Medicinal Chemistry-Relevant Ring Systems. J. Chem. Inf. Model. 64(4): 1245-1250 (2024)- [j36]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): 2331-2344 (2024) - 2022
- [j35]Peter Ertl:
Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings. J. Chem. Inf. Model. 62(9): 2164-2170 (2022) - 2021
- [j34]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): 737-750 (2021) - 2020
- [j33]Mario Rothbauer, Patrick Schuller, Reza Afkhami, Heinz D. Wanzenboeck, Peter Ertl, Helene Zirath:
Mikrofluidisches Microarray für die Einzelzellanalyse. Elektrotech. Informationstechnik 137(3): 108-112 (2020) - [j32]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): 709-715 (2020) - [j31]Peter Ertl:
Craig plot 2.0: an interactive navigation in the substituent bioisosteric space. J. Cheminformatics 12(1): 8 (2020) - [j30]Ruud van Deursen, Peter Ertl, Igor V. Tetko, Guillaume Godin:
GEN: highly efficient SMILES explorer using autodidactic generative examination networks. J. Cheminformatics 12(1): 22 (2020) - [j29]Peter Ertl:
Identification of Bioisosteric Substituents by a Deep Neural Network. J. Chem. Inf. Model. 60(7): 3369-3375 (2020)
2010 – 2019
- 2019
- [i2]Ruud van Deursen, Peter Ertl, Igor V. Tetko, Guillaume Godin:
GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks. CoRR abs/1909.04825 (2019) - 2017
- [j28]Peter Ertl:
An algorithm to identify functional groups in organic molecules. J. Cheminformatics 9(1): 36:1-36:7 (2017) - [i1]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 abs/1712.07449 (2017) - 2015
- [j27]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: 10 (2015) - [j26]Bernard Pirard, Peter Ertl:
Evaluation of a Semi-Automated Workflow for Fragment Growing. J. Chem. Inf. Model. 55(1): 180-193 (2015) - 2014
- [j25]Peter Ertl:
Visualization of chemical space for medicinal chemists. J. Cheminformatics 6(S-1): 4 (2014) - [j24]Peter Ertl:
Intuitive Ordering of Scaffolds and Scaffold Similarity Searching Using Scaffold Keys. J. Chem. Inf. Model. 54(6): 1617-1622 (2014) - 2013
- [j23]Bruno Bienfait, Peter Ertl:
JSME: a free molecule editor in JavaScript. J. Cheminformatics 5: 24:1-24:6 (2013) - 2012
- [j22]Kalai Vanii, Pablo A. Moreno, Andreas Truszkowski, Peter Ertl, Christoph Steinbeck:
Natural product-likeness score revisited: an open-source, open-data implementation. BMC Bioinform. 13: 106 (2012) - [j21]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): 77-79 (2012) - [j20]Peter Ertl, Richard Lewis:
IADE: a system for intelligent automatic design of bioisosteric analogs. J. Comput. Aided Mol. Des. 26(11): 1207-1215 (2012) - [j19]Peter Ertl, Bernhard Rohde:
The Molecule Cloud - compact visualization of large collections of molecules. J. Cheminformatics 4: 12 (2012) - 2011
- [j18]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 A. 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): 533-554 (2011) - [j17]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 A. 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): 20 (2011) - [j16]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): 1528-1538 (2011) - 2010
- [j15]Peter Ertl:
Molecular structure input on the web. J. Cheminformatics 2: 1 (2010) - [j14]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): 2067-2078 (2010)
2000 – 2009
- 2009
- [j13]Peter Ertl, Rudolf Heer:
Interdigitated impedance sensors for analysis of biological cells in microfluidic biochips. Elektrotech. Informationstechnik 126(1-2): 47-50 (2009) - [j12]Peter Ertl, Ansgar Schuffenhauer:
Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. J. Cheminformatics 1: 8 (2009) - [j11]Jürgen Mairhofer, Kriemhilt Roppert, Peter Ertl:
Microfluidic Systems for Pathogen Sensing: A Review. Sensors 9(6): 4804-4823 (2009) - 2008
- [j10]Peter Ertl, Silvio Roggo, Ansgar Schuffenhauer:
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries. J. Chem. Inf. Model. 48(1): 68-74 (2008) - 2007
- [j9]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): 47-58 (2007) - [j8]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): 325-336 (2007) - [j7]Stephen P. Jelfs, Peter Ertl, Paul Selzer:
Estimation of pKa for Druglike Compounds Using Semiempirical and Information-Based Descriptors. J. Chem. Inf. Model. 47(2): 450-459 (2007) - 2006
- [j6]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): 525-535 (2006) - [j5]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): 2110-2124 (2006) - [j4]Paul Selzer, Peter Ertl:
Applications of Self-Organizing Neural Networks in Virtual Screening and Diversity Selection. J. Chem. Inf. Model. 46(6): 2319-2323 (2006) - 2005
- [j3]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): 453-463 (2005) - 2003
- [j2]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): 374-380 (2003) - 2001
- [j1]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): 196-201 (2001)
Coauthor Index
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last updated on 2024-10-07 21:20 CEST by the dblp team
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