- Sweet and Bitter
Compounds: Structure and Taste Relationship
H. D. Belitz, W. Chen, H. Jugel, R. Treleano, H.
Wieser, J. Gasteiger, M. Marsili
in: Food Taste Chemistry
J. C. Boudreau (Editor), ACS-Symposium Series, 115,
1979, pp. 93-131
- The Analysis of Multivariate Chemical Data
Using SIMCA and MACUP
S. Wold, C. Albano, C. Blomqvist, D. Coomans, W. J.
Dunn, U. Edlund, B. Eliasson, J. Gasteiger, M.
Sjstrm, B. Sderstrm, H. Wold
Proceed. IVA-Symposium The Use of Computers in
Organic Chemistry Stockholm, Schweden, 1981, pp.
3-26
- Multivariate
Structure-Activity Relationships between Data from a
Battery of Biological Tests and an Ensemble of
Structure Descriptors: The PLS Method
W. J. Dunn III, S. Wold, U. Edlund, S. Hellberg,
J.Gasteiger
Quant. Struct.-Act. Relat., 3, 131-137 (1984)
- The Anesthetic Activity and Toxicity of
Halogenated Ethyl Methyl Ethers, a Multivariate QSAR
Modelled by PLS
S. Hellberg, S. Wold, W. J. Dunn III, J. Gasteiger,
M. G. Hutchings
Quant. Struct.-Act. Relat., 4, 1-11 (1985)
-
Struktur-Wirkungsbeziehungen bei
Geschmacksstoffen
H.-D. Belitz, H. Rohse, W. Stempfl, H. Wiesner, J.
Gasteiger, Ch. Hiller
Lebensmittelchem. Gerichtl. Chem., 41, 77-82
(1987)
- Schematic Sweet and Bitter Receptors - A
Computer Approach
H.-D. Belitz, H. Rohse, W. Stempfl, H. Wieser, J.
Gasteiger, C. Hiller
in: Frontiers of Flavor: Proceed. 5th Internat.
Flavor Conference, Porto Karras, Greece, 1987
Elsevier Publ.
- Abbildung
elektrostatischer Potentiale muscarinischer und
nicotinischer Agonisten mit künstlichen neuronalen
Netzen
J. Gasteiger, X. Li
Angew. Chem., 106, 671-674 (1994) Mapping the
Electrostatic Potential of Muscarinic an Nicotinic
Agonists with Artificial Neural Networks
J. Gasteiger, X. Li
Angew. Chem. Int. Ed. Engl., 33, 643-646 (1994)
- Representation of Molecular Electrostatic
Potentials by Topological Feature Maps
J. Gasteiger, X. Li, Ch. Rudolph, J. Sadowski, J.
Zupan
J. Am. Chem. Soc., 116, 4608-4620 (1994)
- Autocorrelation of
Molecular Surface Properties for Modeling
Corticosteroid
Binding Globulin and Cytosolic Ah Receptor Activity
by Neural Networks
M. Wagener, J. Sadowski, J. Gasteiger
J. Am. Chem. Soc., 117, 7769-7775 (1995)
- Variation of the Oxime Function of
bispyridinium-type allosteric Modulators of M2 -
cholinoceptors
J. Gasteiger, U. Holzgrabe, E. Kostenis, K. Mohr, U.
Shrig, M. Wagener
Pharmazie, 50, 99-105 (1995)
- Ähnlichkeitsanalyse
biologisch aktiver Moleküle mit durch
Autokorrelationsvektoren trainierten
selbstorganisierenden Karten
H. Bauknecht, A. Zell, H. Bayer, P. Levi, M. Wagener,
J. Sadowski, J. Gasteiger
in: Bioinformatics: From Nucleic Acids and Proteins
to Cell Metabolism
D. Schomburg, U. Lessel (Editors), GBF Monographs
Vol. 18, Braunschweig, 1995, pp.153-167
- Comparison of Structurally Different
Allosteric Modulators of Muscarinic Receptors by
Self-organizing Neural Networks
U. Holzgrabe, M. Wagener, J. Gasteiger
J. Mol. Graphics, 14, 185-193 (1996)
- The Comparison of
Geometric and Electronic Properties of Molecular
Surfaces by Neural Networks: Application to the
Analysis of Corticosteroid Binding Globulin Activity
of Steroids
S. Anzali, G. Barnickel, M. Krug, J. Sadowski, M.
Wagener, J. Gasteiger, J. Polanski
J. Comput.-Aided Mol. Design, 10, 521-534 (1996)
- Neue Leitstrukturen aus dem Computer
G. Barnickel, J. Gasteiger, G. Klebe, P. Levi, A.
Zell
Nachr. Chem. Tech. Lab., 44, 863-872 (1996)
- Locating
Biologically Active Compounds in Medium-Sized
Heterogeneous Datasets by Topological Autocorrelation
Vectors: Dopamine and Benzodiazepine
Agonists
H. Bauknecht, A. Zell, H. Bayer, P. Levi, M. Wagener,
J. Sadowski, J. Gasteiger
J. Chem. Inf. Comput. Sci., 36, 1205-1213 (1996)
- Molecular Modeling and X-Ray Analysis for a
Structure-Taste Study of _-Arylsulfonylalkanoic
Acids
J. Polanski, A. Ratajczak, J. Gasteiger, Z. Galdecki,
E. Galdecka
J. Mol. Struct., 407, 71-80 (1997)
- A Systematic
Approach to Finding New Lead Structures Having
Biological Activity
C.H. Schwab, S. Handschuh, A. Teckentrup, M. Wagener,
J. Sadowski, J. Gasteiger, P. Levi, T. Will, A. Zell,
H. Siemens, G. Klebe, T. Mietzner, F. Weber, G.
Barnickel, S. Anzali, M. Krug
in: Lecture Notes in Computer Science, 1278
R. Hofestdt, T. Lengauer, M. Lffler, D. Schomburg
(Editors), Springer, Berlin, 1997, pp. 166-177
- Stepwise Database Screening as a Tool for
Systematic Drug Development
S. Handschuh , C.H. Schwab, J. Sadowski, A.
Teckentrup, M. Wagener, J. Gasteiger,
T. Will, P. Levi, H. Siemens, A. Zell, G. Klebe, T.
Mietzner, F. Weber, S. Anzali, M. Krug, G.
Barnickel
in: Software Development in Chemistry 11
G. Fels, V. Schubert (Editors), GDCh, Frankfurt/Main,
1997, pp. 183-192
- Kohonen Neural
Network: A Novel Approach to Search for Bioisosteric
Groups
S. Anzali, G. Barnickel, M. Krug, M. Wagener, J.
Gasteiger
in: Computer-Assisted Lead Finding and
Optimization
H. van de Waterbeemd, B. Testa , G. Folkers
(Editors), Wiley-VCH, Basel, Schweiz, 1997, pp.
95-106
- The Comparison of Molecular Surfaces by
Neural Networks and Its Application to Quantitative
Structure Activity Studies
J. Polanski, J. Gasteiger, M. Wagener, J.
Sadowski
Quant. Struct.-Act. Relat., 17, 27-36 (1998)
- The Use of
Self-Organizing Neural Networks in Drug
Design
S. Anzali, J. Gasteiger, U. Holzgrabe, J. Polanski,
J. Sadowski, A. Teckentrup, M. Wagener
in: 3D QSAR in Drug Design - Volume 2
H. Kubinyi, G. Folkers, Y. C. Martin (Editors),
Kluwer/ESCOM, Dordrecht, NL, 1998, pp. 273-299
- Superposition of Three-Dimensional Chemical
Structures Allowing for Conformational Flexibility by
a Hybrid Method
S. Handschuh, M. Wagener, J. Gasteiger
J. Chem. Inf. Comput. Sci., 38, 220-232 (1998)
- 3D Structure
Descriptors for Biological Activity
J. Gasteiger, S. Handschuh, M. C. Hemmer, T.
Kleinder, C. H. Schwab, A. Teckentrup, J. Sadowski,
M. Wagener
in: Molecular Modelling and Prediction of
Bioactivity
K. Gundertofte, F. S. Jorgensen (Editors), Kluwer
Academic Plenum Press, New York, NY, 2000, pp.
157-168
- Pharmacophores Derived from 3D Substructure
Perception
S. Handschuh, J. Gasteiger,
in: Pharmacophore: Perception, Development and Use in
Drug Design
O. Gner (Editor), International University Line, La
Jolla, CA, 1999, pp. 430-453
- Steroid Binding by
Antibodies and Artificial Receptors: Exploration of
Theoretical Methods to Determine the Origins of
Binding Affinities and Specificities
S. Handschuh, J. Chen, B. Goldfuss, K. N. Houk, J.
Gasteiger
J. Comput.-Aided Mol. Design, 14, 611-629 (2000)
- The Search for the Spatial and Electronic
Requirements of a Drug
S. Handschuh, J. Gasteiger
J. Mol. Model., 6, 358-378 (2000)
- Self-Organizing
Neural Networks for Screening and Development of
Novel Artificial Sweetener Candidates
J. Polanski, J. Gasteiger, K. Jarzembek
Comb. Chem. High Throughput Screening, 3, 481-495
(2000)
- Neural Networks and Genetic Algorithms in
Drug Design
L. Terfloth, J. Gasteiger
Drug Discovery Today (Supplement: Genomics), 15,
102-108 (2001)
- Data Mining in Drug
Design
J. Gasteiger
in: Rational Approaches to Drug Design
H.-D. Hltje, W. Sippl (Editors), Prous Science,
Barcelona, E, 2001, pp. 459-474
- Self-organizing Neural Networks in Drug
Design
L. Terfloth, J. Gasteiger
Screening - Trends in Drug Discovery, 2 (4), 49-51,
(2001)
- Use of Kohonen
Neural Network for Rapid Screening of Ex Vivo
Anti-HIV Activity of Styrylquinolines
J. Polanski, F. zouhiri, L. Jeanson, D. Desmale, J.
d'Angelo, J.-F. Mouscadet, R. Gieleciak, J.
Gasteiger, M. LeBret
J. Med. Chem., 45, 4647-4654 (2002)
- A QSAR Study on a Set of 105 Flavonoid
Derivatives Using Descriptors Derived from 3D
Structures
M. Vracko, J. Gasteiger
Internet Electronic Journal of Mol. Design, 1,
527-544 (2002)
- Neural Networks as
Data Mining Tools in Drug Design
J. Gasteiger, A. Teckentrup, L. Terfloth, S.
Spycher
J. Phys. Org. Chem., 16, 232-245 (2003)
- Design and Analysis of a Combinatorial
Library of HEPT Analogues: Comparison of Selection
Methodologies and Inspection of the Actually Covered
Chemical Space
R. Pascual, M. Mateu, J. Gasteiger, J. Borrell, J.
Teixid
J. Chem. Inf. Comput. Sci., 43, 199-207 (2003)
- Physicochemical Effects in the
Representation of Molecular Structures for Drug Designing
J. Gasteiger
Mini Rev. Med. Chem., 3, 789-796 (2003)
- Mining High-Throughput Screening Data of Combinatorial
Libraries: Development of a Filter to Distinguish
Hits from Nonhits
A.Teckentrup, H. Briem, J. Gasteiger
J. Chem. Inf. Comput. Sci., 44, 626-634 (2004)
- Comparison of Different Classification Methods Applied to
a Mode of Toxic Action Data Set
S. Spycher, M. Nendza, J. Gasteiger
QSAR Comb. Sci., 23, 779-791 (2004)
- Use of Structure Descriptors To
Discriminate between Modes of Toxic Action of Phenols
S. Spycher, E. Pellegrini, J. Gasteiger
J. Chem. Inf. Model., 45, 200-208 (2005)
- A Quantitative Structure - Activity Relationship Model for
the Intrinsic Activity of Uncouplers of Oxidative Phosphorylation
S. Spycher, B.I. Escher, J. Gasteiger
Chem. Res. Toxicol., 18, 1858-1867 (2005)
- Development of a Structural Model
for NF-kB Inhibition of Sesquiterpene Lactones Using
Self-Organizing Neural Networks
S. Wagner, A. Hofmann, B. Siedle, L. Terfloth, I. Merfort,
J. Gasteiger
J. Med. Chem., 49, 2241-2252 (2006)
- Query Generation to Search for Inhibitors of Enzymatic
Reactions
M. Reitz, A. v. Homeyer, J. Gasteiger
J. Chem. Inf. Model., 46, 2333-2341 (2006)
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