- Der Einsatz eines
Verteilten Assoziativen Speichers zur
Reaktivittsvorhersage
K.-P. Schulz, P. Hofmann, J. Gasteiger
in: Software Development in Chemistry 2
J. Gasteiger (Editor), Springer-Verlag, Heidelberg,
1988, pp. 181-196
- Applications of Neural Networks in
Chemistry
J. Gasteiger, J. Zupan
CICS Japan Bulletin, 9, 14-23 (1991)
- Neural Networks: A
New Method for Solving Chemical Problems or just a
Passing Phase?
J. Zupan, J. Gasteiger
Anal. Chim. Acta, 248, 1-30 (1991)
- Neuronal Networks and Modelling in
Chemistry
M. Tusar, J. Zupan, J. Gasteiger
J. Chim. Phys., 89, 1517-1529 (1992)
- Neuronale Netze in
der Chemie
J. Gasteiger, J. Zupan
Angew. Chem., 105, 510-536 (1993) Neural Networks
in Chemistry
Angew. Chem. Int. Ed. Engl., 32, 503-527 (1993)
- Neural Nets for Mass and Vibrational
Spectra
J. Gasteiger, X. Li, V. Simon, M. Novic, J. Zupan
J. Molec. Struct., 292, 141-160 (1993)
- The Mapping of
Molecular Electrostatic Potentials by
Kohonen-Networks: Investigations of Neurotransmitters
and their Agonists
J. Gasteiger, X. Li
in: Software-Development in Chemistry 7
D. Ziessow (Editor), GDCh, Frankfurt/Main, 1993, pp.
1-14
- A Combined Application of Two Different
Neural Network Types for the Prediction of Chemical
Reactivity
V. Simon, J. Gasteiger, J. Zupan
J. Am. Chem. Soc., 115, 9148-9159 (1993)
- On the Topology
Distortion in Self-Organizing Feature Maps
X. Li, J. Gasteiger, J. Zupan
Biol. Cybern., 70, 189-198 (1993)
- Neural Networks for Chemists: An
Introduction
J. Zupan, J. Gasteiger
VCH-Verlag, Weinheim, 1993, 300 Pages
- Elucidation of
Chemical Reactivity Using an Associative Memory
System
K.-P. Schulz, J. Gasteiger
J. Chem. Inf. Comput. Sci., 33, 395-406 (1993)
- 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)
- Classification of
Multicomponent Analytical Data of Olive Oils using
Different Neural Networks
J. Zupan, M. Novic, X. Li, J. Gasteiger
Anal. Chim. Acta, 292, 219-234 (1994)
- Abbildung elektrostatischer Potentiale
muscarinischer und nicotinischer Agonisten mit
knstlichen 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)
- The Beauty of
Molecular Surfaces as Revealed by Self-organizing
Neural Networks
J. Gasteiger, X. Li, A. Uschold
J. Mol. Graphics, 12, 90-97 (1994)
- Die Bestimmung grter deckungsgleicher
Teilstrukturen mit einem genetischen Algorithmus:
Anwendung in der Syntheseplanung und zur
strukturellen Analyse biologischer Aktivität
M. Wagener, J. Gasteiger
Angew. Chem., 106, 1245-1248 (1994) The
Determination of Maximum Common Substructures by a
Genetic Algorithm: Application in Synthesis Design
and for the Structural Analysis of Biological
Activity
M. Wagener, J. Gasteiger
Angew. Chem. Int. Ed. Engl., 33, 1189-1192
(1994)
- Bestimmung grter
gemeinsamer dreidimensionaler Substrukturen mit Hilfe
eines genetischen Algorithmus
M. Wagener, J. Gasteiger
in: Software Development in Chemistry 8
C. Jochum (Editor), GDCh, Frankfurt/Main, 1994, pp.
169-182
- Determination of Maximum Common 3D
Substructures Using a Genetic Algorithm
M. Wagener, J. Gasteiger
in: AIP-Conference Proceedings 330: E.C.C.C.1,
Computational Chemistry
F. Bernardi, J. L. Rivail (Editors), American
Institute of Physics, Woodbury, NY, 1995, pp.
532-537
- Neural Networks with
Counter-propagation Learning Strategy Used for
Modelling
J. Zupan, M. Novic, J. Gasteiger
Chemom. and Intell. Lab. Syst., 27, 175-187
(1995)
- 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)
- Bewertung der Ähnlichkeit und Vielfalt von
Verbindungsbibliotheken mit räumlichen
Autokorrelationsvektoren und neuronalen
Netzen
J. Sadowski, M. Wagener, J. Gasteiger
Angew. Chem., 107, 2892-2895 (1995) Assessing
Similarity and Diversity of Combinatorial Libraries
by Spatial Autocorrelation Functions and Neural
Networks
J. Sadowski, M. Wagener, J. Gasteiger
Angew. Chem. Int. Ed. Engl., 34, 2674-2677
(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
- Ähnlichkeitsanalyse biologisch aktiver
Verbindungen unter Einsatz genetischer Algorithmen
und neuronaler Netze
J. Gasteiger, J. Sadowski, M. Wagener, P. Levi, A.
Zell, H. Bauknecht, T.Will, G. Klebe, T. Mietzner, F.
Weber, G. Barnickel, S. Anzali, M. Krug
in: BMBF Statusseminar Bioinformatik
G. Wolf, R. Schmidt, M. van der Meer (Editors),
Projekttrger DLR, Berlin, 1995, pp. 79-103
- The Coding of the
Three-dimensional Structure of Molecules by Molecular
Transforms and Its Application to Structure - Spectra
Correlations and Studies of Biological
Activity
J. H. Schuur, P. Selzer, J. Gasteiger
J. Chem. Inf. Comput. Sci., 36, 334-344 (1996)
- Organische Reaktionen mit Hilfe neuronaler
Netze klassifiziert: Michael-Additionen,
Friedel-Crafts-Alkylierungen durch Alkene und
verwandte Reaktionen
L. Chen, J. Gasteiger
Angew. Chem., 108, 844-846 (1996) Organic
Reactions Classified by Neural Networks: Michael
Additions, Friedel-Crafts Alkylations by Alkenes, and
Related Reactions
L. Chen, J. Gasteiger
Angew. Chem. Int. Ed. Engl., 35, 763-765 (1996)
- Chemical Information
in 3D Space
J. Gasteiger, J. Sadowski, J. Schuur, P. Selzer, L.
Steinhauer, V. Steinhauer
J. Chem. Inf. Comput. Sci., 36, 1030-1037 (1996)
- 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)
- Evaluation of Molecular Surface Properties
Using a Kohonen Neural Network: Studies on
Structure-Activity Relationships
S. Anzali, G. Barnickel, M. Krug, J. Sadowski, M.
Wagener, J. Gasteiger
in: Neural Networks in QSAR and Drug Design
J. Devillers (Editor), Academic Press, London, 1996,
pp. 209-222
- Assessing
Combinatorial Libraries with Spatial Autocorrelation
Functions and Neural Networks
M. Wagener, J. Sadowski, J. Gasteiger
in: Software Development in Chemistry 10
J. Gasteiger (Editor), GDCh, Frankfurt/Main, 1996,
pp. 371-380
- 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)
- Knowledge Discovery
in Reaction Databases: Landscaping Organic Reactions
by a Self-Organizing Neural Network
L. Chen, J. Gasteiger
J. Am. Chem. Soc., 119, 4033-4042 (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
- Infrared Spectra Simulation of Substituted
Benzene Derivatives on the Basis of a Novel 3D
Structure Representation
J. Schuur, J. Gasteiger
Anal. Chem., 69, 2398-2405 (1997)
- Kooperative,
rechnergesttzte IR-Spektreninterpretation - Neue Wege
für die Infrarotspektroskopie
J. Schuur, P. Selzer, V. Steinhauer, J. Gasteiger
GIT Fachzeitschr. Labor, 283-286 (1997)
- Finding the 3D Structure of a Molecule in Its
IR Spectrum
J. Gasteiger, J. Schuur, P. Selzer, L. Steinhauer, V.
Steinhauer
Fresenius J. Anal. Chem., 359, 50-55 (1997)
- 3D Structure Coding
Opens New Applications for IR Spectroscopy
J. Schuur, P. Selzer, V. Steinhauer, J. Gasteiger
in: Linking and Interpreting Spectra through
Molecular Structures
LISMS, Charlton, UK, 1997, pp. 15-28
- Computer-Assisted Prediction of the
Degradation Products and Infrared Spectra of
s-Triazine Herbicides
T. Kostka, P. Selzer, J. Gasteiger
in: Software Development in Chemistry 11
G. Fels, V. Schubert (Editors), GDCh, Frankfurt/Main,
1997, pp. 227-233
- Kombinierte
Anwendung von Pulverrntgenstrukturanalyse und
IR-Spektroskopie zur Aufklrung der 3D-Struktur
organischer Substanzen
V. Steinhauer, J. Gasteiger
in: Software Development in Chemistry 11
G. Fels, V. Schubert (Editors), GDCh, Frankfurt/Main,
1997, pp. 239-242
- Database Mining: From Information to
Knowledge
J. Gasteiger
Proceed. 1997 Chem. Inf. Conf., H. Collier (Editor),
Infonortics Ltd. Calne, UK, 1997, pp.1-6
- 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
- Checking the Projection Display of
Multivariate Data with Colored Graphs
B. Bienfait, J. Gasteiger
J. Mol. Graphics Mod., 15, 203-215 (1998)
- 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)
- Classification of Organic Reactions:
Similarity of Reactions Based on Changes in the
Electronic Features of Oxygen Atoms at the Reaction
Sites
H. Satoh, O. Sacher, T. Nakata, L. Chen, J.
Gasteiger, K. Funatsu
J. Chem. Inf. Comput. Sci., 38, 210-219 (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)
- Neural Networks in
Chemistry and Drug Design
J. Zupan, J. Gasteiger
Second Edition, Wiley-VCH, Weinheim, 1999, 380
pages
- The Prediction of the 3D Structure of Organic
Molecules from Their Infrared Spectra
M. C. Hemmer, V. Steinhauer, J. Gasteiger
Vibrat. Spectroscopy, 19, 151-164 (1999)
- Self-Organizing
Neural Networks for Visualization and Quantification
of Molecular Similarity
J. Polanski, J. Gasteiger
Acta Poloniae Pharm., 56, 112-122 (1999)
- 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
- Rapid Access to
Infrared Reference Spectra of Arbitrary Organic
Compounds: Scope and Limitations of an Approach to
the Simulation of Infrared Spectra by Neural
Networks
P. Selzer, J. Gasteiger, H. Thomas, R. Salzer
Chem. Eur. J., 6, 920-927 (2000)
- Prediction of Three-Dimensional Molecular
Structures Using Information from Infrared
Spectra
M. C. Hemmer, J. Gasteiger
Anal. Chim. Acta, 420, 145-154 (2000)
- 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)
- 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)
- New Description of Molecular Chirality and
Its Application to the Prediction of the Preferred
Enantiomer in Stereoselective Reactions
J. Aires de Sousa, J. Gasteiger
J. Chem. Inf. Comput. Sci., 41, 369-375 (2001)
- A Combined
Application of Reaction Prediction and Infrared
Spectra Simulation for the Identification of
Degradation Products of s-Triazine
Herbicides
T. Kostka, P. Selzer, J. Gasteiger
Chem. Eur. J., 7, 2254-2260 (2001)
- The Use of Self-Organising Neural Networks in
Dye Design
A.J. Greaves, J. Gasteiger
Dyes and Pigments, 49, 51-63 (2001)
- Neural Networks and
Genetic Algorithms in Drug Design
L. Terfloth, J. Gasteiger
Drug Discovery Today (Supplement: Genomics), 15,
102-108 (2001)
- Self-organizing Neural Networks in Drug
Design
L. Terfloth, J. Gasteiger
Screening - Trends in Drug Discovery, 2 (4), 49-51,
(2001)
- Prediction of 1H NMR
Chemical Shifts Using Neural Networks
J. Aires de Sousa, M. Hemmer, J. Gasteiger
Anal. Chem, 74, 80-90 (2002)
- Prediction of Enantiomeric Selectivity in
Chromatography. Application of Conformation-Dependent
and Conformation-Independent Descriptors of Molecular
Chirality
J. Aires de Sousa, J. Gasteiger
J. Mol. Graphics Model., 20, 373-388 (2002)
- 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 Electr. J. 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)
- Electronic Screening: Lead Finding from
Database Mining
L. Terfloth, J. Gasteiger
in: The Practice of Medicinal Chemistry, 2nd
Edition,
C. G. Wermuth (Editor), Elsevier, Amsterdam, NL,
2003, pp. 131-145
- Prediction of Aqueous Solubility of
Organic Compounds Based on a 3D Structure Representation
A. Yan, J. Gasteiger
J. Chem. Inf. Comput. Sci., 43, 429-434 (2003)
- Prediction of Aqueous Solubility of Organic Compounds by
Topological Descriptors
A. Yan, J. Gasteiger
QSAR Comb. Sci., 22, 821-829 (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)
- A Graph-Based Genetic Algorithm and Its Application to the
Multiobjective Evolution of Median Molecules
N. Brown, B. McKay, F. Gilardoni, J. Gasteiger
J. Chem. Inf. Comput. Sci., 44, 1079-1087 (2004)
- Structure-based predictions of
1H NMR chemical shifts of sesquiterpene lactones using neural networks
F. B. Da Costa, Y. Binev, J. Gasteiger, J. Aires-de Sousa
Tetrahedron Letters, 45, 6931-6935 (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)
- Computer Simulations of Enzyme
Reaction Mechanisms: Application of a Hybrid Genetic Algorithm for
the Superimposition of Three-Dimensional Chemical Structures
A. von Homeyer, J. Gasteiger
in: High Performance Computing in Science and Engineering, Munich 2004
S. Wagner, W. Hanke, A. Bode, F. Durst (Editors), Springer,
Heidelberg, 2004, pp. 261-271
- The de novo design of median molecules within a property
range of interest
N. Brown, B. McKay, J. Gasteiger
J. Comput.-Aided Mol. Des., 18, 761-771 (2004)
- Sesquiterpene
lactone-based classification of three Asteraceae
tribes: a study based on self-organizing neural
networks applied to chemosystematics
F.B. Da Costa, L. Terfloth, J. Gasteiger
Phytochemistry, 65, 345-353 (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)
- Analyzing Biochemical Pathways
Using Neural Networks and Genetic Algorithms
J. Gasteiger, M. Reitz, Y. Han, O. Sacher
Aust. J. Chem., 59, 854-858 (2006)
- Sesquiterpene Lactones-Based classification of the family
Asteraceae Using Neural Networks and k-Nearest Neighbors
D. Hristozov, F. B. Da Costa, J. Gasteiger
J. Chem. Inf. Model., 47, 9-19 (2007)
|