Peter Ertl - Publications

 

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, accepted

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)

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)

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) [invited review]

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) [invited review]

78. Computational Approaches to Determine Drug Solubility
Bernard Faller and Peter Ertl
Advanced Drug Delivery Reviews 59, 533-545 (2007) [invited review]

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) - [invited review]

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 500 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 1400 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 Disovery 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.