Peter Ertl - Publications

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). among the 20 most accessed papers in J. Chem. Inf. Model. in 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.
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. Journal of Medicinal Chemistry's Highly Cited more than 400 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.