Computational Modeling of a Binding Conformation of the Intermediate L-Histidinal to Histidinol Dehydrogenase. - Keigo Gohda; Daisaku Ohta; Genji Iwasaki; Peter Ertl; Olivier Jacob (J. Chem. Inf. Comput. Sci., 2001)

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

Virtual Computational Chemistry Laboratory - Design and Description. - Igor V. Tetko; Johann Gasteiger; Roberto Todeschini; Andrea Mauri 002; David J. Livingstone; Peter Ertl; Vladimir A. Palyulin; Eugene V. Radchenko; Nikolai S. Zefirov; Alexander S. Makarenko; Vsevolod Yu. Tanchuk; Volodymyr V. Prokopenko (J. Comput. Aided Mol. Des., 2005)

Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis. - Milan Ganguly; Nathan Brown; Ansgar Schuffenhauer; Peter Ertl; Valerie J. Gillet; Paulette A. Greenidge (J. Chem. Inf. Model., 2006)

Relationships between Molecular Complexity, Biological Activity, and Structural Diversity. - Ansgar Schuffenhauer; Nathan Brown; Paul Selzer; Peter Ertl; Edgar Jacoby (J. Chem. Inf. Model., 2006)

Applications of Self-Organizing Neural Networks in Virtual Screening and Diversity Selection. - Paul Selzer; Peter Ertl (J. Chem. Inf. Model., 2006)

Estimation of pKa for Druglike Compounds Using Semiempirical and Information-Based Descriptors. - Stephen P. Jelfs; Peter Ertl; Paul Selzer (J. Chem. Inf. Model., 2007)

Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space. - Ansgar Schuffenhauer; Nathan Brown; Peter Ertl; Jeremy L. Jenkins; Paul Selzer; Jacques Hamon (J. Chem. Inf. Model., 2007)

The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification. - Ansgar Schuffenhauer; Peter Ertl; Silvio Roggo; Stefan Wetzel; Marcus A. Koch; Herbert Waldmann (J. Chem. Inf. Model., 2007)

Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries. - Peter Ertl; Silvio Roggo; Ansgar Schuffenhauer (J. Chem. Inf. Model., 2008)

Interdigitated impedance sensors for analysis of biological cells in microfluidic biochips. - Peter Ertl; Rudolf Heer (Elektrotech. Informationstechnik, 2009)

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. - Peter Ertl; Ansgar Schuffenhauer (J. Cheminformatics, 2009)

Microfluidic Systems for Pathogen Sensing: A Review. - Jürgen Mairhofer; Kriemhilt Roppert; Peter Ertl (Sensors, 2009)

Molecular structure input on the web. - Peter Ertl (J. Cheminformatics, 2010)

Compound Set Enrichment: A Novel Approach to Analysis of Primary HTS Data. - Thibault Varin; Hanspeter Gubler; Christian N. Parker; Ji-Hu Zhang; Pichai Raman; Peter Ertl; Ansgar Schuffenhauer (J. Chem. Inf. Model., 2010)

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

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

Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data. - Thibault Varin; Ansgar Schuffenhauer; Peter Ertl; Steffen Renner (J. Chem. Inf. Model., 2011)

Natural product-likeness score revisited: an open-source, open-data implementation. - Kalai Vanii; Pablo A. Moreno; Andreas Truszkowski; Peter Ertl; Christoph Steinbeck (BMC Bioinform., 2012)

IADE: a system for intelligent automatic design of bioisosteric analogs. - Peter Ertl; Richard Lewis (J. Comput. Aided Mol. Des., 2012)

Gazing into the crystal ball; the future of computer-aided drug design. - Eric J. Martin; Peter Ertl; Peter Hunt; José S. Duca; Richard Lewis (J. Comput. Aided Mol. Des., 2012)

The Molecule Cloud - compact visualization of large collections of molecules. - Peter Ertl; Bernhard Rohde (J. Cheminformatics, 2012)

JSME: a free molecule editor in JavaScript. - Bruno Bienfait; Peter Ertl (J. Cheminformatics, 2013)

Visualization of chemical space for medicinal chemists. - Peter Ertl (J. Cheminformatics, 2014)

Intuitive Ordering of Scaffolds and Scaffold Similarity Searching Using Scaffold Keys. - Peter Ertl (J. Chem. Inf. Model., 2014)

Wikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from Wikipedia. - Peter Ertl; Luc Patiny; Thomas Sander; Christian Rufener; Michaël Zasso (J. Cheminformatics, 2015)

Evaluation of a Semi-Automated Workflow for Fragment Growing. - Bernard Pirard; Peter Ertl (J. Chem. Inf. Model., 2015)

In silico generation of novel, drug-like chemical matter using the LSTM neural network. - Peter Ertl; Richard Lewis; Eric J. Martin; Valery R. Polyakov (CoRR, 2017)

An algorithm to identify functional groups in organic molecules. - Peter Ertl (J. Cheminformatics, 2017)

Mikrofluidisches Microarray für die Einzelzellanalyse. - Mario Rothbauer; Patrick Schuller; Reza Afkhami; Heinz D. Wanzenboeck; Peter Ertl; Helene Zirath (Elektrotech. Informationstechnik, 2020)

Artificial intelligence in chemistry and drug design. - Nathan Brown; Peter Ertl; Richard A. Lewis; Torsten Luksch; Daniel Reker; Nadine Schneider (J. Comput. Aided Mol. Des., 2020)

GEN: highly efficient SMILES explorer using autodidactic generative examination networks. - Ruud van Deursen; Peter Ertl; Igor V. Tetko; Guillaume Godin (J. Cheminformatics, 2020)

Craig plot 2.0: an interactive navigation in the substituent bioisosteric space. - Peter Ertl (J. Cheminformatics, 2020)

Identification of Bioisosteric Substituents by a Deep Neural Network. - Peter Ertl (J. Chem. Inf. Model., 2020)

CAVIAR: a method for automatic cavity detection, description and decomposition into subcavities. - Jean-Rémy Marchand; Bernard Pirard; Peter Ertl; Finton Sirockin (J. Comput. Aided Mol. Des., 2021)

Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings. - Peter Ertl (J. Chem. Inf. Model., 2022)

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

Database of 4 Million Medicinal Chemistry-Relevant Ring Systems. - Peter Ertl (J. Chem. Inf. Model., 2024)