Peter Ertl - Publications

138.	Database of 4 million medicinal chemistry relevant ring systems Peter Ertl J. Chem. Inf. Model. 64, 4, 1245-1250 (2024) The collection of 4 million rings in SMILES format may be downloaded here.
137.	MicroCycle: An Integrated and Automated Platform to Accelerate Drug Discovery Cara E. Brocklehurst, Eva Altmann, Jérôme André, Corentin Bon, Thomas Caya, Holly Davis, Odile Decoret, David Dunstan, Peter Ertl, Carol Ginsburg-Moraff, Jonathan Grob, Daniel J. Gosling, Guillaume Lapointe, Dyuti Majumdar, Alexander N. Marziale, Heinrich Mues, Marco Palmieri, Sophie Racine, Richard I. Robinson, Clayton Springer, Kian Tan, William Ulmer, Laura West, and René Wyler J. Med. Chem. 67, 3, 2118-2128 (2024)
136.	MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information Wouter Heyndrickx, Lewis 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 Luscombe, Darren Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen Pickett, Gergely Acs, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, and Hugo Ceulemans J. Chem. Inf. Model. ASAP 2023
135.	Which boronic acids are used most frequently for synthesis of bioactive molecules? Peter Ertl, Eva Altmann, Sophie Racine and Odile Decoret Bioorg. & Med. Chem. 117405 (2023) An open access preprint is also available here  . Free Boronic Acid Navigator web tool is also available.
134.	Design and Biochemical Characterization of Peptidic Inhibitors of the Myb/p300 Interaction M Jones, P Grosche, A Floersheimer, J André, R Gattlen, D Oser, J Tinchant, R Wille, B Chie-Leon, M Gerspacher, P Ertl, N Ostermann, E Altmann, E Manchado, T Vorherr, P Chene Biochemistry 62, 1321-1329 (2023)
133.	The most common linkers in bioactive molecules and their bioisosteric replacement network Peter Ertl, Eva Altmann and Sophie Racine Bioorg. & Med. Chem. 81, 117194 (2023) An open access preprint is also available here  .
132.	A Web Tool for Calculating Substituent Descriptors Compatible with Hammett Sigma Constants Peter Ertl Chemistry-Methods 2, e202200041 (2022)
131.	Ring replacement recommender: Ring modifications for improving biological activity Peter Ertl, Eva Altmann, Sophie Racine and Richard Lewis Eur. J. Med. Chem. 238, 114483 (2022) An interactive web tool to identify activity improving ring bioisosteres described in the article is available here.
130.	Chemical Reactivity Prediction: Current Methods and Different Application Areas Peter Ertl, Grégori Gerebtzoff, Richard Lewis, Hagen Muenkler, Nadine Schneider, Finton Sirockin, Nikolaus Stiefl, Paolo Tosco Molecular Informatics, 41, 2100277 (2022).
129.	Substituents of life: The most common substituent patterns present in natural products Peter Ertl Bioorganic & Medicinal Chemistry 54, 116562 (2022) Free ChemRxiv preprint is available here
128.	Deliberations on Natural Products and Future Directions in the Pharmaceutical Industry Buntin, K; Ertl, P; Hoepfner, D; Krastel, Ph; Oakeley, E J; Pistorius, D; Schuhmann, T; Wong, J; Petersen, F Chimia, 75, 620-633 (2021)
127.	Magic Rings: Navigation in the Ring Chemical Space Guided by the Bioactive Rings Peter Ertl J. Chem. Inf. Model. 62, 2164-2170 (2022) An interactive web tool to navigate the chemical and target space of 40,000 rings extracted from 1 billion molecules is available here.
126.	NP Navigator: a New Look at the Natural Product Chemical Space Yuliana Zabolotna, Peter Ertl, Dragos Horvath, Fanny Bonachera, Gilles Marcou, Alexandre Varnek Molecular Informatics, 40, 2100068 (2021) Download the preprint here.
125.	CAVIAR: a method for automatic cavity detection, description and decomposition into subcavities Jean-Rémy Marchand, Bernard Pirard, Peter Ertl, Finton Sirockin Journal of Computer-Aided Molecular Design volume 35, 737-750 (2021) Download the preprint here.
124.	A Web Tool for Calculating Substituent Descriptors Compatible with Hammett Sigma Constants Peter Ertl ChemRxiv, DOI:10.26434/chemrxiv.13525457 (2021) An interactive web tool to calculate Hammett sigma substituent constants is available here
123.	Identification of Bioisosteric Scaffolds using Scaffold Keys Peter Ertl ChemRxiv, DOI:10.26434/chemrxiv.13525457 (2021) An interactive web tool to perform scaffold bioisosteric search is available here
122.	The Most Common Functional Groups in Bioactive Molecules and How Their Popularity Has Evolved over Time P. Ertl, E. Altmann, J.M. McKenna J. Med. Chem. 63, 8408-8418 (2020)
121.	Identification of bioisosteric substituents by a deep neural network P. Ertl J. Chem. Inf. Model. 60, 3369-3375 (2020)
120.	Artificial intelligence in chemistry and drug design Nathan Brown, Peter Ertl, Richard Lewis, Torsten Luksch, Daniel Reker, Nadine Schneider J. Computer-Aided Molecular Design 34, 709-715 (2020)
119.	Cheminformatics Analysis of Natural Product Scaffolds: Comparison of Scaffolds Produced by Animals, Plants, Fungi and Bacteria Peter Ertl and Tim Schuhmann Molecular Informatics, 39, 2000017 (2020) the open access preprint is available here
118.	Craig plot 2.0: an interactive navigation in the substituent bioisosteric space Peter Ertl Journal of Cheminformatics, 12:8 (2020) An interactive web tool to navigate substituent property space is available here.
117.	Reducing the Concepts of Data Science and Machine Learning to Tools for the Bench Chemist RA Lewis, P Ertl, N Schneider, N Stiefl CHIMIA International Journal for Chemistry 73, 1001-1005 (2019)
116.	Structure-based and property-driven optimization of N-aryl imidazoles towards potent and selective oral RORgt inhibitors K Hoegenauer, J Kallen, E Jimenez-Nunez, R Strang, P Ertl, NG Cooke et al. J. Med. Chem. 62, 10816-10832 (2019)
115.	GEN: Highly Efficient SMILES Explorer Using Autodidactic Generative Examination Networks R van Deursen, P Ertl, IV Tetko, G Godin J. Cheminformatics 12:2020
114.	5,5- and 5,6-Membered Spirocyclic Indolinone Hit-Finding Libraries Peter Meier, Nicole Battaglia, Peter Ertl, Bernard Georges Pirard ACS Comb. Sci. 21, 528-536 (2019)
113.	A Systematic Cheminformatics Analysis of Functional Groups Occurring in Natural Products P Ertl and T. Schuhmann J. Nat. Prod. 82, 1258-1268 (2019)
112.	Natural product drug delivery: A special challenge? Neil J Press, E Joly, P Ertl Progress in Medicinal Chemistry, 58, 157-187, (2019)
111.	Chiral cliffs: Investigating the influence of chirality on binding affinity N Schneider, RA Lewis, N Fechner, P Ertl ChemMedChem, 13, 1315-1324 (2018)
110.	In silico generation of novel, drug-like chemical matter using the LSTM neural network Peter Ertl, Richard Lewis, Eric Martin, Valery Polyakov arXiv:1712:07449 (2017) The Python code to generate molecules described in the article is available upon request (under the BSD license)
109.	An algorithm to identify functional groups in organic molecules Peter Ertl Journal of Cheminformatics, 9:36 (2017)
108.	Construction of a 3D-shaped, natural product-like fragment library by fragmentation and diversification of natural products H. Prescher, G. Koch, T. Schuhmann, P. Ertl, A. Bussenault, M. Glick, I. Dix, F. Petersen, D.E. Lizos Bioorganic & Medicinal Chemistry, 25, 921-925 (2017).
107.	Boosting Pose Ranking Performance via Rescoring with MM-GBSA P.A. Greenidge, R.A. Lewis, P. Ertl Chemical Biology & Drug Design, 88, 317-328 (2016)
106.	Building Compound Archives for the Future Richard Lewis, Joakim Deheuvels, Peter Ertl, Bernard Pirard, Finton Sirockin Molecular Informatics, 35, 580-582 (2016)
105.	Wikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from Wikipedia Peter Ertl, Luc Patiny, Thomas Sander, Christian Rufener and Michael Zasso Journal of Cheminformatics, 7:10 (2015)
104.	Unique Macrocycles in the Taiwan Traditional Chinese Medicine Database C. Kramer, M. Podewitz, P. Ertl, K.R. Liedl Planta Medica, 81, 459-466 (2015)
103.	Evaluation of a Semi-Automated Workflow for Fragment Growing Bernard Pirard and Peter Ertl Journal of Chemical Information and Modelling, 55, 180-193 (2015)
102.	Intuitive Ordering of Scaffolds and Scaffold Similarity Searching Using Scaffold Keys Peter Ertl Journal of Chemical Information and Modelling, 54, 1617-1622 (2014)
101.	JSME: a free molecule editor in JavaScript Bruno Bienfait and Peter Ertl Journal of Cheminformatics, 5:24 (2013)
100.	IADE: a system for intelligent automatic design of bioisosteric analogs Peter Ertl and Richard Lewis J. Comp. Aided Mol. Design, 26, 1207-1215 (2012)
99.	Discovery of 1H-pyrrolo[2,3-c]pyridine-7-carboxamides as novel, allosteric mGluR5 antagonists Manuel Koller, David A. Carcache, David Orain, Peter Ertl, Dirk Behnke, Sandrine Desrayaud, Grit Laue, Ivo Vranesic Bioorganic & Medicinal Chemistry Letters 22, 6454-6459 (2012)
98.	The Molecule Cloud - compact visualization of large collections of molecules Peter Ertl and Bernhard Rohde Journal of Cheminformatics 4:12 (2012)
97.	Identification of bioisosteres based on similarity in calculated molecular properties Peter Ertl in Bioisosteres in Medicinal Chemistry ed. by N. Brown, Wiley-VCH, pp 131-139, 2012
96.	Natural product-likeness score revisited: an open-source, open-data implementation Kalai Vanii Jayaseelan, Pablo Moreno, Andreas Truszkowski, Peter Ertl and Christoph Steinbeck BMC Bioinformatics 13:106 (2012)
95.	Database of bioactive ring systems with calculated properties and its use in bioisosteric design and scaffold hopping Peter Ertl Bioorganic & Medicinal Chemistry 20, 5436-5442 (2012)
94.	Gazing into the crystal ball; the future of computer-aided drug design Eric Martin, Peter Ertl, Peter Hunt, Jose Duca and Richard Lewis J. Comp. Aided Mol. Design, 26, 77-79 (2012)
93.	Evolution of the physicochemical properties of marketed drugs: can history foretell the future? Bernard Faller, Giorgio Ottaviani, Peter Ertl, Giuliano Berellini, Alan Collis Drug Discovery Today, 16, 976-984 (2011)
92.	Mining for Bioactive Scaffolds with Scaffold Networks: Improved Compound Set Enrichment from Primary Screening Data Thibault Varin, Ansgar Schuffenhauer, Peter Ertl, and Steffen Renner Journal of Chemical Information and Modeling, 51, 1528-1538 (2011)
91.	Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information I Sushko, S Novotarskyi, R Koerner, A Kumar Pandey, M Rupp, W Teetz, S Brandmaier, A Abdelaziz, V V Prokopenko, V Y Tanchuk, R Todeschini, A Varnek, G Marcou, P Ertl, V Potemkin, M Grishina, J Gasteiger, Ch Schwab, I I Baskin, V A Palyulin, E V Radchenko, W J Welsh, V Kholodovych, D Chekmarev, A Cherkasov, J Aires-de-Sousa, Q-Y Zhang, A Bender, F Nigsch, L Patiny, A Williams, V Tkachenko and I V Tetko Journal of Computer-Aided Molecular Design, 25, 533-554 (2011) download pdf
90.	The graphical representation of ADME-related molecule properties for medicinal chemists Timothy J. Ritchie, Peter Ertl and Richard Lewis Drug Discovery Today, 16, 65-72 (2011)
89.	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 and Ansgar Schuffenhauer Journal of Chemical Information and Modeling, 50, 2067-2078 (2010)
88.	The Scaffold Tree: An Efficient Navigation in the Scaffold Universe Peter Ertl, Ansgar Schuffenhauer, Steffen Renner in Chemoinformatics and Computational Chemical Biology, ed by J. Bajorath, Humana Press, pp 245-260 (2010)
87.	Computational Analysis of Structure-Activity Relationships Peter Gedeck, Christian Kramer and Peter Ertl Progress in Medicinal Chemistry, 49, 113-160 (2010)
86.	Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization Sarah R. Langdon, Peter Ertl, Nathan Brown Molecular Informatics, 29, 366-385 (2010)
85.	Molecular Structure Input on the Web Peter Ertl Journal of Cheminformatics 2:1 (2010)
84.	Bioactivity-Guided Mapping and Navigation of Chemical Space S. Renner, W.A.L. van Otterlo, M. Dominguez Seoane, S. Moecklinghoff, B. Hofmann, S. Wetzel, A. Schuffenhauer, P. Ertl, T.I. Oprea, D. Steinhilber, L. Brunsveld, D. Rauh, H. Waldmann Nature Chemical Biology 5, 585-592, (2009)
83.	Estimation of Synthetic Accessibility Score of Drug-like Molecules based on Molecular Complexity and Fragment Contributions Peter Ertl and Ansgar Schuffenhauer Journal of Cheminformatics 1:8 (2009) more than 900 times cited
82.	Cheminformatics Analysis of Natural Products: Lessons from Nature Inspiring the Design of New Drugs Peter Ertl and Ansgar Schuffenhauer in: Natural Compounds as Drugs, Vol II, F. Petersen, R. Amstutz (eds), Birkhaeuser Verlag, April 2008
81.	Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries Peter Ertl, Silvio Roggo, and Ansgar Schuffenhauer Journal of Chemical Information and Modeling, 48, 68-74 (2008)
80.	Polar Surface Area Peter Ertl in: Molecular Drug Properties, R. Mannhold (ed), Wiley-VCH, pp 111-126 (2007)
79.	Designing Drugs on the Internet? Free Web Tools and Services Supporting Medicinal Chemistry Peter Ertl and Stephen Jelfs Curr. Top. Med. Chem. 7, 1491-1501 (2007)
78.	Computational Approaches to Determine Drug Solubility Bernard Faller and Peter Ertl Advanced Drug Delivery Reviews 59, 533-545 (2007)
77.	Cheminformatic Analysis of Natural Products and Their Chemical Space Stefan Wetzel, Ansgar Schuffenhauer, Silvio Roggo, Peter Ertl, Herbert Waldmann Chimia 61, 355-360 (2007)
76.	In silico Identification of Bioisosteric Functional Groups Peter Ertl Current Opinion in Drug Discovery & Development 10, 281-288 (2007)
75.	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, and Jacques Hamon Journal of Chemical Information and Modeling, 47, 325-336 (2007)
74.	Estimation of pKa for Drug-Like Compounds Using Semi-Empirical and Information-Based Descriptors Stephen Jelfs, Peter Ertl, Paul Selzer Journal of Chemical Information and Modeling, 47, 450-459 (2007)
73.	The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification Schuffenhauer, Ansgar; Ertl, Peter; Roggo, Silvio; Wetzel, Stefan; Koch, Marcus; Waldmann, Herbert J. Chem. Inf. Modelling. 47, 47-58 (2007).
72.	Applications of self-organizing neural networks in virtual screening and diversity selection Paul Selzer and Peter Ertl J. Chem. Inf. Modelling. 46, 2319-2323 (2006).
71.	Introducing the Consensus Modeling Concept in Genetic Algorithms: Application to Interpretable Discriminant Analysis Milan Ganguly, Nathan Brown, Ansgar Schuffenhauer, Peter Ertl, Valerie J. Gillet, and Paulette A. Greenidge J. Chem. Inf. Modelling. 46, 2110-2124 (2006).
70.	Quest for the Rings - In Silico Exploration of Ring Universe to Identify Novel Bioactive Heteroaromatic Scaffolds Peter Ertl, Stephen Jelfs, Joerg Muehlbacher, Ansgar Schuffenhauer, and Paul Selzer J. Med. Chem. 49, 4568 - 4573 (2006).
69.	Relationships between Molecular Complexity, Biological Activity, and Structural Diversity Ansgar Schuffenhauer, Nathan Brown, Paul Selzer, Peter Ertl, and Edgar Jacoby J. Chem. Inf. Model., 46, 525-535 (2006).
68.	Cheminformatics Analysis of Natural products. What Can We Learn for the Design of New Drugs Ansgar Schuffenhauer and Peter Ertl in QSAR & Molecular Modelling in Rational Design of Bioactive Molecules, E. Aki-Sener, I. Yalcin (eds), CADD&D Society in Turkey, Ankara, 2005, pp 300-301.
67.	Virtual Computational Chemistry Laboratory (VCCLAB) I.V. Tetko, J. Gasteiger, G. Lekishvili, R. Todeschini, A. Mauri, D. Livingstone, P. Ertl, V.A. Palyulin, I.I. Baskin, E.V. Radchenko, N.S. Zefirov, A.S. Makarenko, K. Danilova, V.Y. Tanchuk, V.V. Prokopenko in QSAR & Molecular Modelling in Rational Design of Bioactive Molecules, E. Aki-Sener, I. Yalcin (eds), CADD&D Society in Turkey, Ankara, 2005, pp 564-565.
66.	Charting biologically relevant chemical space: A structural classification of natural products (SCONP) Marcus A. Koch, Ansgar Schuffenhauer, Michael Scheck, Stefan Wetzel, Marco Casaulta, Alex Odermatt, Peter Ertl and Herbert Waldmann PNAS (2005), 17272-17277, 102.
65.	Virtual computational chemistry laboratory - design and description Tetko IV, Gasteiger J, Todeschini R, Mauri A, Livingstone D, Ertl P, Palyulin VA, Radchenko EV, Zefirov NS, Makarenko AS, Tanchuk VY, Prokopenko VV. J Comput Aided Mol Des. (2005), 19(6), 453-63. more than 1700 times cited
64.	Computational chemistry at Novartis Lewis, R; Ertl, P; Jacoby, E; Tintelnot-Blomley, M; Gedeck, P; Wolf, R.M.; Peitsch M.C. Chimia (2005) 59, 545-549
63.	Complex molecules: do they add value? Selzer, Paul; Roth, Hans-Joerg; Ertl, Peter; Schuffenhauer, Ansgar. Current Opinion in Chemical Biology (2005), 9(3), 310-316.
62.	Identification and classification of GPCR ligands using self-organizing neural networks. Selzer, Paul; Ertl, Peter. QSAR & Combinatorial Science (2005), 24(2), 270-276.
61.	Web-based cheminformatics tools deployed via corporate intranets. Ertl, Peter; Selzer, Paul; Muehlbacher, Joerg. Drug Discovery Today: BIOSILICO (2004), 2(5), 201-207.
60.	Toxicity predictions in the internet. Muehlbacher, Joerg; Ertl, Peter; Selzer, Paul; Mueller, Lutz; Glowienke, Susanne; Schuffenhauer, Ansgar. Nachrichten aus der Chemie (2004), 52(2), 162-164.
59.	Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis. Ertl, P.; Muehlbacher, J.; Rohde, B.; Selzer, P. SAR and QSAR in Environmental Research (2003), 14(5-6), 321-328.
58.	Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups. Ertl, Peter. Journal of Chemical Information and Computer Sciences (2003), 43(2), 374-380.
57.	Web-based calculation of molecular properties Ertl, Peter; Selzer. Paul. in Handbook of Cheminformatics, Ed. by J. Gasteiger, Wiley-VCH, Weinheim, 1336 - 1348 (2003).
56.	Diastereomeric ecdysteroids with a cyclic hemiacetal in the side chain produced by cytochrome P450 in hormonally resistant insect cells. Kayser, Hartmut; Ertl, Peter; Eilinger, Philipp; Spindler-Barth, Margret; Winkler, Tammo. Archives of Biochemistry and Biophysics (2002), 400(2), 180-187.
55.	Stereoselectivity of 1,3-dipolar cycloadditions of D-erythrose and D-threose derived nitrones with methyl acrylate. Kuban, Juraj; Kolarovic, Andrej; Fisera, Lubor; Jaeger, Volker; Humpa, Otakar; Pronayova, Nada; Ertl, Peter. Synlett (2001), (12), 1862-1865.
54.	Computational Modeling of a Binding Conformation of the Intermediate L-Histidinal to Histidinol Dehydrogenase. Gohda, Keigo; Ohta, Daisaku; Iwasaki, Genji; Ertl, Peter; Jacob, Olivier. Journal of Chemical Information and Computer Sciences (2001), 41(1), 196-201.
53.	Calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. Ertl, Peter; Rohde, Bernhard; Selzer, Paul. Rational Approaches to Drug Design, Proceedings of the European Symposium on Quantitative, 2000, pp 451-455.
52.	Chemical information and data warehousing: research with the intranet. Selzer, Paul; Rohde, Bernhard; Ertl, Peter. Nachrichten aus der Chemie (2000), 48(12), 1471-1475.
51.	Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties. Ertl, Peter; Rohde, Bernhard; Selzer, Paul. Journal of Medicinal Chemistry (2000), 43(20), 3714-3717. more than 3000 times cited
50.	Synthesis of 8-substituted 5H,9H-6-oxa-7-aza-benzocyclononene-10,11-dione-11-O-methyloximes, a new [1,2]-oxazonine ring system. Pascual, Alfons; Ziegler, Hugo; Trah, Stephan; Ertl, Peter; Winkler, Tammo. Tetrahedron Letters (2000), 41(9), 1381-1384.
49.	Web-based cheminformatics for bench chemists Peter Ertl, Bernhard Rohde, Paul Selzer Drug Discovery World, Fall 2000, 45-50 (2000)
48.	World Wide Web-based calculation of substituent parameters for QSAR studies Peter Ertl in Molecular Modeling and Prediction of Bioactivity, ed by K. Gundertofte and F. S. Jorgensen, Kluwer / Plenum, New York, 2000
47.	Definition of an optimal subset of organic substituents. Interactive visual comparison of various selection algorithms. Eichler, Uwe; Ertl, Peter; Gobbi, Alberto; Rohde, Bernd. Internet Journal of Chemistry [Electronic Publication] (1999), 2 No pp. Given, Article No. 14.
46.	Addressing the problem of molecular diversity. Eichler, Uwe; Ertl, Peter; Gobbi, Alberto; Poppinger, Dieter. Drugs of the Future (1999), 24(2), 177-190.
45.	QSAR analysis through the World-Wide Web. Ertl, Peter. Chimia (1998), 52(11), 673-677
44.	World Wide Web-based system for the calculation of substituent parameters and substituent similarity searches. Ertl, Peter. Journal of Molecular Graphics & Modelling (1998), 16(1), 11-13, 1 Plate.
43.	WWW-based system for calculation of physicochemical properties of agrochemicals. Ertl, Peter; Jacob, Olivier. Quantitative Structure-Activity Relationships in Environmental Sciences-VII, Proceedings of QSAR 96, Elsinore, Den., June 24-28, 1996 (1997), Meeting Date 1996, 21-28.
42.	Simple quantum-chemical parameters as an alternative to the Hammett sigma constants in QSAR studies. Ertl, Peter. Quantitative Structure-Activity Relationships (1997), 16(5), 377-382.
41.	WWW-based chemical information system. Ertl, Peter; Jacob, Olivier. THEOCHEM (1997), 419 113-130.
40.	Synthesis of spiroisoxazolines by 1,3-dipolar cycloaddition. Micuch, Peter; Fisera, Lubor; Ondrus, Vladimir; Ertl, Peter. Molecules (1997), 2(3), 57-61.
39.	WWW-based system for the calculation of physicochemical properties of agrochemicals Ertl, P.; Jacob, O. in QSAR in Environmental Sciences, ed. by F. Chen and G. Schueuermann, SETAC Press, Pensacola (1997)
38.	WWW-based system for the calculation of molecular physicochemical properties Ertl, P; Jacob, O. in Software Development in Chemistry, ed. by G. Fels and V. Schubert, GdCh, Frankfurt/Main, (1997), 142-147
37.	Stereoselectivity of the Diels-Alder cycloadditions, sodium borohydride reduction and 1,3-dipolar cycloadditions to furan derivatives. Fisera, L.; Melnikov, J.; Pronayova, N.; Ertl, P. Chemical Papers (1995), 49(4), 186-91.
36.	Diels-Alder reaction of fulvenes with N-(3,5-dichlorophenyl)maleimide. Ondrus, V.; Fisera, L.; Polborn, K.; Ertl, P.; Pronayova, N. Monatshefte fuer Chemie (1995), 126(8/9), 961-9.
35.	Regioselectivity of cycloadditions of nitrile oxides and nitrones to 4-methylenetetrahydrothiopyrane. Froehlich, J.; Fisera, L.; Sauter, F.; Feng, Y.; Ertl, P.. Monatshefte fuer Chemie (1995), 126(1), 75-84.
34.	Regioselectivity in the 1,3-dipolar cycloaddition of nitrile oxides to 1-substituted 3,3-methylene-5,5-dimethyl-2-pyrrolidinones. Jaroskova, L.; Fisera, L.; Malakova, J.; Pronayova, N.; Ertl, P. Chemical Papers (1994), 48(6), 404-9.
33.	Exo-stereoselective 1,3-dipolar cycloadditions of nitrile oxides to endo-7-(R1,R2-methylene)bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylates. Ondrus, V.; Fisera, L.; Ertl, P.; Pronayova, N. Chemical Papers (1994), 48(6), 399-403.
32.	Unexpected formation of bisadducts in 1,3-dipolar cycloadditions to 7-(R1,R2-methylene)bicyclo[2,2,1]hept-2,5-diene-2,3-dicarboxylates. Ondrus, V.; Fisera, L.; Pronayova, N.; Ertl, P.. Chemical Papers (1994), 48(5), 337-40.
31.	Stereoselectivity in the 1,3-dipolar cycloaddition of nitrones to 1-substituted 3,3-methylene-5,5-dimethyl-2-pyrrolidinones. Jaroskova, L.; Fisera, L.; Matejkova, I.; Ertl, P.; Pronayova, N. Monatshefte fuer Chemie (1994), 125(12), 1413-25.
30.	1,3-Dipolar cycloaddition on heterocycles. XXX. Regioselectivity in the 1,3-dipolar cycloaddition of nitrile oxides to N-(3,5-dichlorophenyl)itaconimide. Fisera, L.; Konopikova, M.; Ertl, P.; Pronayova, N. Monatshefte fuer Chemie (1994), 125(3), 301-12.
29.	1,3-Dipolar cycloaddition on heterocycles. XXXI. Cycloadditions of nitrile oxides and nitrones to 4-methylene-1-methylpiperidine: studies in regio- and stereoselectivity. Fisera, L.; Sauter, F.; Froehlich, J.; Feng, Y.; Ertl. P.; Mereiter, K. Monatshefte fuer Chemie (1994), 125(5), 553-63.
28.	Spectroscopic and theoretical evidence for a strong electron-donor effect of the oxo ligand in chlorodicyclopentadienyloxoniobium(V) complexes. Perjessy, A.; Ertl, P.; Pronayova, N.; Gautheron, B.; Broussier, R. Journal of Organometallic Chemistry (1994), 466(1-2), 133-7.
27.	Synthesis of ferrocenyl-substituted heterocycles: the beneficial effect of the microwave irradiation. Puciova, Monika; Ertl, Peter; Toma, Stefan. Collection of Czechoslovak Chemical Communications (1994), 59(1), 175-85.
26.	Complexation of phthalides and substituted 3-benzylidene phthalides with Cr(CO)6. Hrnciar, Peter; Ertl, Peter; Hrnciar, Pavol; Toma, Stefan. Journal of Organometallic Chemistry (1994), 464(1), 65-9.
25.	Preparation and stereoselectivity of 1,3-dipolar cycloaddition of D-glucose-derived nitrones to N-arylmaleimides. Fisera, L.; Al-Timari, U. A. R.; Ertl, P.; Pronayova, N. Monatshefte fuer Chemie (1993), 124(10), 1019-29.
24.	Benzothiazole compounds. XLIV. Preparation and growth regulation properties of 3-substituted 2-benzothiazolinones and their 4-chloro derivatives. Sutoris, V.; Gaplovsky, A.; Sekerka, V.; Ertl, P.. Chemical Papers (1993), 47(4), 251-5.
23.	Concepts of sterically hindered resonance and buttressing effect: gas-phase acidities of methyl-substituted benzoic acids and basicities of their methyl esters. Decouzon, Michele; Ertl, Peter; Exner, Otto; Gal, Jean Francois; Maria, Pierre Charles. Journal of the American Chemical Society (1993), 115(25), 12071-8.
22.	Regio- and stereoselective reduction of 3,5-disubstituted 3a,6a-dihydro-4H-pyrrolo[3,4-d]isoxazole-4,6(5H)-diones with sodium borohydride. Konopikova, Marta; Fisera, L'ubor; Pronayova, Nada; Ertl, Peter. Liebigs Annalen der Chemie (1993), (10), 1047-50.
21.	MGP - Molecular graphics package for IBM PC compatible computers Ertl, Peter. Chem. Listy (1992), 86, 465-467.
20.	Molecular electrostatic potentials of dibenzo-p-dioxin and related systems. Ertl, P.; Loos, D.; Zahradnik, P. Acta Facultatis Rerum Naturalium Universitatis Comenianae, Chimia (1993), Volume Date 1992, 40 77-84.
19.	Electron distribution on an intramolecular hydrogen bond: a semiempirical AM1 study. Ertl, Peter; Exner, Otto. Structural Chemistry (1992), 3(5), 301-5.
18.	Preparation and stereoselectivity of 1,3-dipolar cycloaddition of C-glycosyl nitrones to N-arylmaleimides. Al-Timari, Usama A. R.; Fisera, Lubor; Ertl, Peter; Goljer, Igor; Pronayova, Nada. Monatshefte fuer Chemie (1992), 123(11), 999-1013.
17.	C2H4B2N2: a prediction of ring and chain [boron-nitrogen-carbon] compounds. Cernusak, Ivan; Urban, Miroslav; Ertl, Peter; Bartlett, Rodney J. Journal of the American Chemical Society (1992), 114(27), 10955-6.
16.	Stereoselectivity of 1,3-dipolar cycloaddition of glycosyl nitrones to N-arylmaleimides. Fisera, L.; Al-Timari, U. A. R.; Ertl, P.. ACS Symposium Series (1992), 494(Cycloaddit. React. Carbohydr. Chem.), 158-71.
15.	Mechanism of the cyclopentadiene-bicyclopentene interconversion. An AM1 theoretical study. Ertl, P.. Acta Facultatis Rerum Naturalium Universitatis (1991) 39, 85-90.
14.	Regio- and stereoselective synthesis of carbohydrate isoxazolidines by 1,3-dipolar cycloaddition of nitrones to 5,6-dideoxy-1,2-O-isopropylidene-a-D-xylo-hex-5-enofuranose. Al-Timari, Usama A. R.; Fisera, Lubor; Goljer, Igor; Ertl, Peter. Carbohydrate Research (1992), 226(1), 49-56.
13.	Energies of excited states calculated with MNDO and AM1. Ertl, Peter. Monatshefte fuer Chemie (1991), 122(12), 1015-18.
12.	Regio- and stereoselectivity in the 1,3-dipolar cycloaddition of carbon,nitrogen-diarylnitrones to 3-methylene-5,5-dimethyl-2-pyrrolidinone. Oravec, Peter; Fisera, Lubor; Goljer, Igor; Ertl, Peter. Monatshefte fuer Chemie (1991), 122(11), 977-85.
11.	1,3-Dipolar cycloaddition on heterocycles. Part XXV. Regioselectivity in the 1,3-dipolar cycloaddition of nitrile oxides to 3,3-methylene-5,5-dimethyl-2-pyrrolidinone. Oravec, Peter; Fisera, Lubor; Ertl, Peter; Vegh, Daniel. Monatshefte fuer Chemie (1991), 122(10), 821-8.
10.	MNDO CI study of two model twisted intramolecular charge transfer system. Ertl, P.. Acta Facultatis Rerum Naturalium Universitatis Comenianae, Chimia (1990), 38 75-81.
9.	MNDO CI study of the photoisomerization of pentadieniminium. Ertl, Peter. Collection of Czechoslovak Chemical Communications (1990), 55(12), 2874-9.
8.	Influence of solvent polarity on the dual fluorescence of p-N,N-dimethylaminobenzonitrile: an AM1 theoretical study. Ertl, Peter. Collection of Czechoslovak Chemical Communications (1990), 55(8), 1891-5.
7.	MNDO CI study of the photoisomerization about polar double bonds. Ertl, Peter. International Journal of Quantum Chemistry (1990), 38(2), 231-8.
6.	MNDO and AM1 study of molecular geometries in excited states. Ertl, Peter. Collection of Czechoslovak Chemical Communications (1990), 55(6), 1399-403.
5.	Calculation of energies of excited states with the MNDO CI method. Ertl, Peter. Collection of Czechoslovak Chemical Communications (1989), 54(6), 1433-6.
4.	MNDO study of the E-Z isomerization mechanism of H2C:NR molecules (R = H, CH3, NH2, OH, F). Ertl, Peter. Collection of Czechoslovak Chemical Communications (1988), 53(12), 2986-94.
3.	MNDO CI study of vertical excitation energies. Ertl, Peter; Leska, Jaroslav. THEOCHEM (1988), 42(1-2), 1-8.
2.	A quantum-chemical study of structure of the hydronium ion in electronically excited states. Ertl, Peter; Leska, Jaroslav. Collection of Czechoslovak Chemical Communications (1986), 51(4), 738-45.
1.	Quantum-chemical study of photochemical E-Z isomerization of methanimine and its fluoro derivatives. Ertl, Peter; Leska, Jaroslav. Collection of Czechoslovak Chemical Communications (1985), 50(6), 1283-90.