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1

Machine Learning Models for Lipophilicity and Their Domain of Applicability

Schroeter, Timon, Schwaighofer, Anton, Mika, Sebastian, Ter Laak, Antonius, Suelzle, Detlev, Ganzer, Ursula, Heinrich, Nikolaus, Müller, Klaus-Robert

Journal:

Molecular Pharmaceutics

Year:

2007

Language:

english

File:

PDF, 601 KB

english, 2007

2

Technical potential of salt caverns for hydrogen storage in Europe

Caglayan, Dilara Gulcin, Weber, Nikolaus, Heinrichs, Heidi U., LinÃen, Jochen, Robinius, Martin, Kukla, Peter A., Stolten, Detlef

Journal:

International Journal of Hydrogen Energy

Year:

2020

File:

PDF, 2.34 MB

2020

3

Modern Methods of Drug Discovery. Edited by Alexander Hillisch and Rolf Hilgenfeld.

Nikolaus Heinrich

Journal:

Angewandte Chemie International Edition

Year:

2004

Language:

english

File:

PDF, 61 KB

english, 2004

4

Telomere length variation in normal and malignant human tissues

Holger Schmitt, Nikolaus Blin, Heinrich Zankl, Harry Scherthan

Journal:

Genes, Chromosomes and Cancer

Year:

1994

Language:

english

File:

PDF, 866 KB

english, 1994

5

Face recognition under varying poses: The role of texture and shape

Nikolaus F. Troje, Heinrich H. Bülthoff

Journal:

Vision Research

Year:

1996

Language:

english

File:

PDF, 1.14 MB

english, 1996

6

Classifying ‘Drug-likeness' with Kernel-Based Learning Methods

Müller, Klaus-Robert, Rätsch, Gunnar, Sonnenburg, Sören, Mika, Sebastian, Grimm, Michael, Heinrich, Nikolaus

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 84 KB

english, 2005

7

Electron Beam Welding of TZM Sheets

Stütz, Markus, Oliveira, Diogo, Rüttinger, Matthias, Reheis, Nikolaus, Kestler, Heinrich, Enzinger, Norbert

Journal:

Materials Science Forum

Year:

2016

Language:

english

File:

PDF, 1.15 MB

english, 2016

8

Nucleosomes in serum of patients with benign and malignant diseases

Stefan Holdenrieder, Petra Stieber, Heinz Bodenmüller, Martin Busch, Georg Fertig, Heinrich Fürst, Andreas Schalhorn, Nikolaus Schmeller, Michael Untch, Dietrich Seidel

Journal:

International Journal of Cancer

Year:

2001

Language:

english

File:

PDF, 119 KB

english, 2001

9

Cancer mortality in a cohort of male German iron foundry workers

Karl-Heinrich Adzersen, Nikolaus Becker, Karen Steindorf, Rainer Frentzel-Beyme

Journal:

American Journal of Industrial Medicine

Year:

2003

Language:

english

File:

PDF, 129 KB

english, 2003

10

CO2-Abspaltung aus Vinylencarbonat-Radikalanionen und Ladungsumkehr bei C2H2O⊙⊖: Reaktionen zum Radikalanion und -kation von Oxiren?

Ben L. M. van Baar, Nikolaus Heinrich, Dr. Wolfram Koch, Ron Postma, Dr. Johan K. Terlouw, Prof. Dr. Helmut Schwarz

Journal:

Angewandte Chemie

Year:

1987

Language:

german

File:

PDF, 299 KB

german, 1987

11

Modern Methods of Drug Discovery. Herausgegeben von Alexander Hillisch und Rolf Hilgenfeld.

Nikolaus Heinrich

Journal:

Angewandte Chemie

Year:

2004

Language:

german

File:

PDF, 61 KB

german, 2004

12

CO2 Elimination from Vinylene Carbonate Radical Anions and Charge Reversal in C2H2O⊙⊖: Reactions Involving the Radical Anion and Cation of Oxirene?

Ben L. M. van Baar, Nikolaus Heinrich, Dr. Wolfram Koch, Ron Postma, Dr. Johan K. Terlouw, Prof. Dr. Helmut Schwarz

Journal:

Angewandte Chemie International Edition

Year:

1987

Language:

english

File:

PDF, 322 KB

english, 1987

13

Experimental and theoretical studies on the mechanism of 1,2-migration of vinyl and formyl substituents in free radicals

Bernd Giese, Nikolaus Heinrich, Hans Horler, Wolfram Koch, Helmut Schwarz

Journal:

European Journal of Inorganic Chemistry

Year:

1986

Language:

english

File:

PDF, 348 KB

english, 1986

14

ChemInform Abstract: 7α,15α-Ethano Bridged Steroids. Synthesis and Progesterone Receptor Interaction.

Ursula Egner, Karl-Heinrich Fritzemeier, Wolfgang Halfbrodt, Nikolaus Heinrich, Joachim Kuhnke, Anke Mueller-Fahrnow, Guenter Neef, Klaus Schoellkopf, Wolfgang Schwede

Journal:

Year:

2000

File:

PDF, 29 KB

2000

15

ChemInform Abstract: Different Ligands—Different Receptor Conformations: Modeling of the hERα LBD in Complex with Agonists and Antagonists

Ursula Egner, Nikolaus Heinrich, Marc Ruff, Monique Gangloff, Anke Mueller-Fahrnow, Jean-Marie Wurtz

Journal:

Year:

2001

File:

PDF, 29 KB

2001

16

Predicting Lipophilicity of Drug-Discovery Molecules using Gaussian Process Models

Timon S. Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius Ter Laak, Detlev Suelzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller

Journal:

Year:

2007

Language:

english

File:

PDF, 110 KB

english, 2007

17

Mindo/3 and mndo calculations of closed- and open-shell cations containing C, H, N, and O

Herman Halim, Nikolaus Heinrich, Wolfram Koch, Jochen Schmidt, Gernot Frenking

Journal:

Journal of Computational Chemistry

Year:

1986

Language:

english

File:

PDF, 939 KB

english, 1986

18

Different ligands–different receptor conformations: Modeling of the hERα LBD in complex with agonists and antagonists

Ursula Egner, Nikolaus Heinrich, Marc Ruff, Monique Gangloff, Anke Mueller-Fahrnow, Jean-Marie Wurtz

Journal:

Medicinal Research Reviews

Year:

2001

Language:

english

File:

PDF, 464 KB

english, 2001

19

Further examples of skeletal rearrangements of the Wagner-Meerwein type in chemical ionization mass spectrometry: The case of [C6H9]+ ions

Tino Gäumann, Raymond Houriet, Daniel Stahl, Jean-Claude Tabet, Nikolaus Heinrich, Helmut Schwarz

Journal:

Journal of Mass Spectrometry

Year:

1983

Language:

english

File:

PDF, 323 KB

english, 1983

20

On the origin of the different activation energies for hydrogen additions at the C and O centres of RCO+ ions (R = H, CH3): A theoretical interpretation

Gernot Frenking, Nikolaus Heinrich, Wolfram Koch, Helmut Schwarz

Journal:

Chemical Physics Letters

Year:

1984

Language:

english

File:

PDF, 379 KB

english, 1984

21

MNDO-rechnungen zum mechanismus der H2O-abspaltung aus protoniertem cyclohexanon in der gasphase

Nikolaus Heinrich, Roland Wolfschūtz, Gernot Frenking, Helmut Schwarz

Journal:

International Journal of Mass Spectrometry and Ion Physics

Year:

1982

File:

PDF, 575 KB

1982

22

Vibrational relaxation of N2 aggregates in rare gas matrices

Johannes Bahrdt, Heinrich Kühle, Nikolaus Schwentner, Hartmut Wilcke

Journal:

Journal of Luminescence

Year:

1984

Language:

english

File:

PDF, 145 KB

english, 1984

23

On the gas phase chemistry of ionized glycine and its enol. A combined experimental and ab initio molecular orbital study

Gisbert Depke, Nikolaus Heinrich, Helmut Schwarz

Journal:

International Journal of Mass Spectrometry and Ion Processes

Year:

1984

Language:

english

File:

PDF, 1.14 MB

english, 1984

24

Metastable radical cations of glycine methyl ester and its enol tautomer

Gisbert Depke, Nikolaus Heinrich, Helmut Schwarz

Journal:

International Journal of Mass Spectrometry and Ion Processes

Year:

1984

Language:

english

File:

PDF, 296 KB

english, 1984

25

Combined experimental and ab initio molecular orbital studies on gaseous OHn2+ species (n = 1–4)

Wolfram Koch, Nikolaus Heinrich, Helmut Schwarz, Francis Maquin, Daniel Stahl

Journal:

International Journal of Mass Spectrometry and Ion Processes

Year:

1985

Language:

english

File:

PDF, 157 KB

english, 1985

26

On the role of ion/dipole complexes in the isomerization/dissociation reactions of ionized acetic acid and its enol in the gas phase. An ab initio molecular orbital study

Nikolaus Heinrich, Helmut Schwarz

Journal:

International Journal of Mass Spectrometry and Ion Processes

Year:

1987

Language:

english

File:

PDF, 897 KB

english, 1987

27

Transformation matrices as tool to investigate the changes in the electronic structure of reacting molecules along the reaction coordinate

Gernot Frenking, Nikolaus Heinrich

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1984

Language:

english

File:

PDF, 571 KB

english, 1984

28

Transformation matrices as tool to investigate the changes in the electronic structure of reacting molecules along the reaction coordinate

Gernot Frenking, Nikolaus Heinrich

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1984

Language:

english

File:

PDF, 571 KB

english, 1984

29

Schlafapnoe – Behandlung verbessert Hypertonie

Wolfgang Grotz, Nikolaus Büchner, Thomas Wessendorf, Helmut Teschler, Ludger Grote, Heinrich F. Becker, Lars Christian Rump

Journal:

Medizinische Klinik - Intensivmedizin und Notfallmedizin

Year:

2006

Language:

german

File:

PDF, 536 KB

german, 2006

30

Fractures after nursing home admission: incidence and potential consequences

K. Rapp, S. E. Lamb, J. Klenk, A. Kleiner, S. Heinrich, H.-H. König, T. Nikolaus, C. Becker

Journal:

Osteoporosis International

Year:

2009

Language:

english

File:

PDF, 186 KB

english, 2009

31

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules

Timon Sebastian Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius Ter Laak, Detlev Suelzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller

Journal:

Journal of Computer-Aided Molecular Design

Year:

2007

Language:

english

File:

PDF, 939 KB

english, 2007

32

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules

Timon Sebastian Schroeter, Anton Schwaighofer, Sebastian Mika, Antonius Ter Laak, Detlev Suelzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller

Journal:

Journal of Computer-Aided Molecular Design

Year:

2007

Language:

english

File:

PDF, 939 KB

english, 2007

33

11β-Aryl steroids in the androstene series. The role of the 11β-region in steroid progesterone receptor interaction

Arwed Cleve, Karl-Heinrich Fritzemeier, Nikolaus Heinrich, Ulrich Klar, Anke Müller-Fahrnow, Günter Neef, Eckhard Ottow, Wolfgang Schwede

Journal:

Year:

1996

Language:

english

File:

PDF, 1010 KB

english, 1996

34

7α,15α-Ethano bridged steroids. Synthesis and progesterone receptor interaction

Ursula Egner, Karl-Heinrich Fritzemeier, Wolfgang Halfbrodt, Nikolaus Heinrich, Joachim Kuhnke, Anke Müller-Fahrnow, Günter Neef, Klaus Schöllkopf, Wolfgang Schwede

Journal:

Year:

1999

Language:

english

File:

PDF, 529 KB

english, 1999

35

Impaired cellular immune response to diphtheria and tetanus vaccines in children after thoracic transplantation

Simon Urschel, Birgit D. Rieck, Julia Birnbaum, Robert Dalla Pozza, Nikolaus Rieber, Katarzyna Januszewska, Alexandra Fuchs, Lori J. West, Heinrich Netz, Bernd H. Belohradsky

Journal:

Pediatric Transplantation

Year:

2011

Language:

english

File:

PDF, 306 KB

english, 2011

36

Expression of hemoglobin in rodent neurons

Schelshorn, Dominik W, Schneider, Armin, Kuschinsky, Wolfgang, Weber, Daniela, Krüger, Carola, Dittgen, Tanjew, Bürgers, Heinrich F, Sabouri, Fatemeh, Gassler, Nikolaus, Bach, Alfred

Journal:

Journal of Cerebral Blood Flow and Metabolism

Year:

2008

Language:

english

File:

PDF, 619 KB

english, 2008

37

Über die Feitüchtigkeit bei Maligner Diphtherie

Heinrich Baar, Nikolaus Kovács

Journal:

Journal of Molecular Medicine

Year:

1937

Language:

german

File:

PDF, 741 KB

german, 1937

38

Pitfalls in catheter-based interventions to treat paravalvular leaks

Andreas Bairaktaris, Nikolaus A. Haas, Dirk Seifert, Rainer Schaeffler, Heinrich Koertke, Soren Schenk, Reiner Koerfer

Journal:

The Journal of Thoracic and Cardiovascular Surgery

Year:

2008

Language:

english

File:

PDF, 335 KB

english, 2008

39

Identification of the mitochondrial receptor complex in Saccharomyces cerevisiae

Martin Moczko, Klaus Dietmeier, Thomas Söllner, Bartolome Segui, Heinrich F. Steger, Walter Neupert, Nikolaus Pfanner

Journal:

Year:

1992

Language:

english

File:

PDF, 411 KB

english, 1992

40

How is bilateral symmetry of human faces used for recognition of novel views?

Nikolaus F. Troje, Heinrich H. Bülthoff

Journal:

Vision Research

Year:

1998

Language:

english

File:

PDF, 1.08 MB

english, 1998

41

Benchmark Data Set for in Silico Prediction of Ames Mutagenicity

Hansen, Katja, Mika, Sebastian, Schroeter, Timon, Sutter, Andreas, ter Laak, Antonius, Steger-Hartmann, Thomas, Heinrich, Nikolaus, Müller, Klaus-Robert

Journal:

Journal of Chemical Information and Modeling

Year:

2009

Language:

english

File:

PDF, 137 KB

english, 2009

42

A Probabilistic Approach to Classifying Metabolic Stability

Schwaighofer, Anton, Schroeter, Timon, Mika, Sebastian, Hansen, Katja, ter Laak, Antonius, Lienau, Philip, Reichel, Andreas, Heinrich, Nikolaus, Müller, Klaus-Robert

Journal:

Journal of Chemical Information and Modeling

Year:

2008

Language:

english

File:

PDF, 402 KB

english, 2008

43

Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach

Schwaighofer, Anton, Schroeter, Timon, Mika, Sebastian, Laub, Julian, ter Laak, Antonius, Sülzle, Detlev, Ganzer, Ursula, Heinrich, Nikolaus, Müller, Klaus-Robert

Journal:

Journal of Chemical Information and Modeling

Year:

2007

Language:

english

File:

PDF, 588 KB

english, 2007

44

Experimental and Theoretical Investigation of the Azide Anion (Nâ3) in the Gas Phase

Illenberger, Eugen, Comita, Paul B., Brauman, John I., Fenzlaff, Heinz-Peter, Heni, Martin, Heinrich, Nikolaus, Koch, Wolfram, Frenking, Gernot

Year:

1985

Language:

english

File:

PDF, 648 KB

english, 1985

45

Allgemeines

Review by: R. Wittram, K. Zernak, Nikolaus Mikoletzky, Kurt Kluxen, Heinrich Schnee and H. Jessen

Journal:

Historische Zeitschrift

Year:

1960

File:

PDF, 920 KB

1960

46

Part 2 || Import Pathways of Precursor Proteins into Mitochondria: Multiple Receptor Sites Are Followed by a Common Membrane Insertion Site

Rupert Pfaller, Heinrich F. Steger, Joachim Rassow, Nikolaus Pfanner and Walter Neupert

Journal:

The Journal of Cell Biology

Year:

1988

Language:

english

File:

PDF, 1.89 MB

english, 1988

47

Part 1 || Import of ADP/ATP Carrier into Mitochondria: Two Receptors Act in Parallel

Heinrich F. Steger, Thomas Söllner, Michael Kiebler, Klaus A. Dietmeier, Rupert Pfaller, Konrad S. Trülzsch, Maximilian Tropschug, Walter Neupert and Nikolaus Pfanner

Journal:

The Journal of Cell Biology

Year:

1990

Language:

english

File:

PDF, 2.03 MB

english, 1990

48

Substituent effects on neutral and ionized carbon-carbon and carbon-oxygen double bonds and their implications for the stability order of keto/enol tautomers

Heinrich, Nikolaus., Koch, Wolfram., Frenking, Gernot., Schwarz, Helmut.

Journal:

Journal of the American Chemical Society

Year:

1986

Language:

english

File:

PDF, 1.09 MB

english, 1986

49

Ab initio molecular orbital study of the CH3N2+ potential energy surface

Koch, Wolfram., Heinrich, Nikolaus., Schwarz, Helmut.

Journal:

Journal of the American Chemical Society

Year:

1986

Language:

english

File:

PDF, 480 KB

english, 1986

50

Unimolecular chemistry of methyl formate cation radical. A combined theoretical and experimental study

Heinrich, Nikolaus, Drewello, Thomas, Burgers, Peter C., Morrow, J. Charles, Schmidt, Jochen, Kulik, Willem, Terlouw, Johan K., Schwarz, Helmut

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 1003 KB

english, 1992