- CICLOPS - A Computer
Program for the Design of Synthesis on the Basis of a
Mathematical Model
J. Blair, J. Gasteiger, C. Gillespie, P. D.
Gillespie, I. Ugi
in: Computer Representation and Manipulation of
Chemical Information
W. T. Wipke, S. Heller, R. Feldmann, E. Hyde
(Editors), J. Wiley, New York, NY, 1974, pp.
129-145
- Computers as an Aid in Organic Synthesis
Design
J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum, W.
Schubert, I. Ugi
in: Computers in Chemical Education and Research
E. V. Ludena, N. H. Sabelli, A. C. Wahl (Editors),
Plenum Publ., New York, NY, 1977, pp. 337-356
- Computer Programs
for the Deductive Solution of Chemical
Problems
J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum, W.
Schubert, I. Ugi
in: Computer-Assisted Organic Synthesis
W. T. Wipke, W. J. Howe (Editors), ACS-Symposium
Series, 61, 1977, pp. 33-59
- 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
- Computer Programs
for the Deductive Solution of Chemical Problems on
the Basis of Mathematical Model - A Systematic
Bilateral Approach to Reaction Pathways
I. Ugi, J. Bauer, J. Brandt, J. Friedrich, J.
Gasteiger, C. Jochum, W. Schubert, J. Dugundji
in: Computational Methods in Chemistry
J. Bargon (Editor), The IBM Research Symposium
Series, Plenum Publ., New York, NY, 1980
- Fast Calculation of Atomic Charges from
Molecular Topology and Orbital
Electronegativity
M. Marsili, J. Gasteiger
in: Data Processing in Chemistry
Z. Hippe (Editor), Elsevier, Amsterdam, NL, 1981, pp.
56-67
- Investigations into
Chemical Reactivity and Planning of Chemical
Syntheses
J. Gasteiger, M. Marsili, B. Paulus
in: Data Processing in Chemistry
Z. Hippe (Editor), Elsevier, Amsterdam, NL, 1981, pp.
229-246
- Syntheseplanung
J. Gasteiger
in: Computer in der Chemie
E. Ziegler (Editor), Springer Verlag, Heidelberg,
1984, pp. 207-257
- Rapid Calculation of
Electronic Effects in Organic Molecules
J. Gasteiger, M. G. Hutchings, M. Marsili, H.
Saller
in: QSAR and Strategies in the Design of Bioactive
Compounds
J. K. Seydel (Editor), VCH-Verlagsgesellschaft,
Weinheim, 1985, pp. 90-97
- The Acquisition and Representation of
Knowledge for Expert Systems in Organic
Chemistry
J. Gasteiger, M. G. Hutchings, P. Löw, H. Saller
in: Artificial Intelligence Applications in
Chemistry
T. H. Pierce, B. A. Hohne (Editors), ACS-Symposium
Series, 306, 1986, pp. 258-276
- Eine Verarbeitung
der R,S- und E,Z- Nomenklatur zur Spezifikation der
Stereochemie
L. Gann, J. Gasteiger
in: Software Development in Chemistry 1
J. Gasteiger (Editor), Springer-Verlag, Berlin,
Heidelberg, 1987, pp. 17-33
- Ein automatisierter Molekülbaukasten
Ch. Hiller, J. Gasteiger
in: Software Development in Chemistry 1
J. Gasteiger (Editor), Springer-Verlag, Berlin,
Heidelberg, 1987, pp. 53-66
- Prediction of
Chemical Reactivity and Design of Organic
Synthesis
J. Gasteiger, M. G. Hutchings, H. Saller, P. Löw
in: Chemical Structures
W. A. Warr (Editor), Springer-Verlag, Berlin, 1988,
pp. 343-359
- Der Einsatz von Hashcodes zur Erkennung der
strukturellen Ähnlichkeit von Molekülen
W.-D. Ihlenfeldt, J. Gasteiger
in: Software Development in Chemistry 2
J. Gasteiger (Editor), Springer-Verlag, Heidelberg,
1988, pp. 13-33
- 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
- Die Vorhersage von Massenspektren basierend
auf der Berechnung physikochemischer
Parameter
W. Hanebeck, H. Saller, J. Gasteiger
in: Software Development in Chemistry 2
J. Gasteiger (Editor), Springer-Verlag, Heidelberg,
1988, pp. 197-209
- Empirical Methods
for the Calculation of Physicochemical Data of
Organic Compounds
J. Gasteiger
in: Physical Property Prediction in Organic
Chemistry
C. Jochum, M. G. Hicks, J. Sunkel (Editors),
Springer-Verlag, Heidelberg, 1988, pp. 119-138
- Reaktivittsvorhersage bei
Gasphaseneliminierungen
W. Witzenbichler, J. Gasteiger
in: Software Development in Chemistry 3
G. Gauglitz (Editor), Springer Verlag, Heidelberg,
1989, pp. 293-304
- The WODCA
System
J. Gasteiger, W.-D. Ihlenfeldt
in: Software-Development in Chemistry 4
J. Gasteiger (Editor), Springer-Verlag, Heidelberg,
1990, pp. 57-65
- Implementation of Synthesis Strategies in
PROLOG
M. Wagener, J. Gasteiger
in: Software-Development in Chemistry 4
J. Gasteiger (Editor), Springer-Verlag, Heidelberg,
1990, pp. 265-273
- EROS 6.0, a
Knowledge Based System for Reaction Prediction -
Application to the Regioselectivity of the
Diels-Alder Reaction
P. Röse, J. Gasteiger
in: Software-Development in Chemistry 4
J. Gasteiger (Editor), Springer-Verlag, Heidelberg,
1990, pp. 275-288
- Towards the Automatic Generation of a Mass
Spectrum from the Structure of a Compound
W. Hanebeck, K. Rafeiner, K.-P. Schulz, P. Röse, J.
Gasteiger
in: Software-Development in Chemistry 4
J. Gasteiger (Editor), Springer-Verlag, Heidelberg,
1990, pp. 187-195
- Synthesis Planning
Based upon the Similarity of Chemical
Structures
W.-D. Ihlenfeldt, J. Gasteiger
in: Software Development in Chemistry 5
J. Gmehling (Editor), Springer-Verlag, Heidelberg,
1991, pp. 59-67
- Calculation of Heats of Formation for Organic
Radicals and Cations
K. Rafeiner, J. Gasteiger
in: Software Development in Chemistry 5
J. Gmehling (Editor), Springer-Verlag, Heidelberg,
1991, pp. 69-75
- ChemInform - An
Integrated Production Process for the Building of a
Reaction Database and the Publishing of a Printed
Abstracts Service
J. Bohlen, A. Parlow, C. Weiske, J. Gasteiger
in: Software Development in Chemistry 5
J. Gmehling (Editor), Springer-Verlag, Heidelberg,
1991, pp. 37-43
- Similarity Criteria for Chemical Structures
and Reactions
J. Gasteiger, W.-D. Ihlenfeldt
in: Chemical Structures 2
W. A. Warr (Editor), Springer-Verlag, Berlin, 1993,
pp. 423-438
- Automatic Analysis
and Simulation of Mass-Spectra
J. Gasteiger, W. Hanebeck, K.-P. Schulz, S.
Bauerschmidt, R. Höllering
in: Computer-Enhanced Analytical Spectroscopy, Vol.
4
C. L. Wilkins (Editor), Plenum Press, New York, NY,
1993, pp.97-133
- 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
- Polygon Patterns for
the Generation of Conformations of Large
Rings
J. Sadowski, J. Gasteiger
in: Software-Development in Chemistry 7
D. Ziessow (Editor), GDCh, Frankfurt/Main, 1993, pp.
65-76
- Genetic Algorithms for the Perception of
Molecular Symmetry Applied to Synthesis
Planning
M. Wagener, J. Gasteiger
in: Software-Development in Chemistry 7
D. Ziessow (Editor), GDCh, Frankfurt/Main, 1993, pp.
153-167
- Automatische
Klassifizierung von Reaktionen: Wissen aus
Reaktionendatenbanken
J. Gasteiger, J. R. Rose
in: Software Development in Chemistry 8,
C. Jochum (Editor), GDCh, Frankfurt/Main, 1994, pp.
29-55
- Bestimmung größter 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
- Hierarchical
Classification as an Aid to Database and
Hit-List-Browsing
J. R. Rose, J. Gasteiger
in: Proceed. Third Internat. Conf. Inform. Knowl.
Managem.
ACM Press, Gaithersburg, MD, 1994
- Synthesis Planning in the 90s: The WODCA
System
R. Fick, J. Gasteiger, W.-D. Ihlenfeldt
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.
526-531
- 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
- Learning from Reaction Databases
J. Gasteiger, P. Röse, U. Hondelmann, W.
Witzenbichler, J. R. Rose
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.
667-685
- Automatic
Elucidation of Reactions in the Mass
Spectrometer
K.-P. Schulz, S. Bauerschmidt, R. Höllering, 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.
726-733
- Extraction of Chemical Knowledge from Organic
Reaction Data by Automatic Hierarchical
Classification and Generalization
L. Chen, J. Gasteiger, J. R. Rose
in: Software Development in Chemistry 9
R. Moll (Editor), GDCh, Frankfurt/Main, 1994, pp.
169-182
- The Elimination of
Candidate Structures in Computer-Assisted Structure
Elucidation Using the Mass Spectrum
K. P. Schulz, J. Gasteiger
in Software Development in Chemistry 9,
R. Moll (Editor), GDCh, Frankfurt/Main, 1995, pp.
319-326
- 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),
Projektträger DLR, Berlin, 1995, pp. 79-103
- CORINA: Automatic Generation of High-Quality
3D-Molecular Models for Application in QSAR
J. Sadowski, M. Wagener, J. Gasteiger
in: QSAR and Molecular Modelling: Concepts,
Computational Tools and Biological Applications
F. Sanz, J. Giraldo, F. Manaut (Editors), Prous
Science Publishers, 1995, pp. 646-651
- Beyond the
Hyperactive Molecule: Search, Salvage and
Visualisation of Chemical Information from the
Internet
W.-D. Ihlenfeldt, J. Gasteiger
in: Pacific Symposium on Biocomputing 96
L. Hunter, T. E. Klein (Editors), World Scientific,
Singapore, 1996, pp. 384-395
- Simulation of IR Spectra with Neural Networks
Using the 3D-MoRSE Code
P. Selzer, J. Schuur, J. Gasteiger
in: Software Development in Chemistry 10
J. Gasteiger (Editor), GDCh, Frankfurt/Main, 1996,
pp. 293-303
- 3D-MoRSE Code - A
Method for Coding the 3D Structure of
Molecules
J. Schuur, J. Gasteiger
in: Software Development in Chemistry 10
J. Gasteiger (Editor), GDCh, Frankfurt/Main, 1996,
pp. 67-80
- Obtaining the 3D Structure from Infrared
Spectra of Organic Compounds Using Neural
Networks
L. Steinhauer, V. Steinhauer, J. Gasteiger
in: Software-Development in Chemistry 10
J. Gasteiger (Editor), GDCh, Frankfurt/Main, 1996,
pp. 315-322
- 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
- Treasure Hunt: On the Track of Reusable
Structural Information in the World Wide Web
W.-D. Ihlenfeldt, J. Gasteiger
in: Software Development in Chemistry 10
J. Gasteiger (Editor), GDCh, Frankfurt/Main, 1996,
pp. 403-413
- 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
- Sacherschlieung elektronischer Publikationen:
Dissertationen aus der Chemie
J. Gasteiger, W.-D. Ihlenfeldt, M. Pförtner
in: Ressourcen nutzen für neue Aufgaben, 86.
Deutscher Bibliothekartag in Erlangen 1996,
Zeitschrift für Bibliothekswesen und Bibliographie,
Sonderheft 66,
S. Webers (Editor), V. Klostermann, Frankfurt/Main,
1997, pp. 283-395
- 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. Hofestädt, T. Lengauer, M. Löffler, D. Schomburg
(Editors), Springer, Berlin, 1997, pp. 166-177
- 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
- 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
- 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 Pulverröntgenstrukturanalyse und
IR-Spektroskopie zur Aufklärung 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
- 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 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
- 3D Structure Descriptors for Biological
Activity
J. Gasteiger, S. Handschuh, M. C. Hemmer, T.
Kleinöder, 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. Güner (Editor), International University Line, La
Jolla, CA, 1999, pp. 430-453
- Data Mining in Drug Design
J. Gasteiger
in: Rational Approaches to Drug Design
H.-D. Höltje, W. Sippl (Editors), Prous Science,
Barcelona, E, 2001, pp. 459-474
- 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
- Representation of Chemical Reactions
J. Gasteiger
in: Chemoinformatics - A Textbook,
J. Gasteiger, T. Engel ( Eds.), Wiley-VCH, Weinheim,
2003, pp. 169-202
- Empirical Approaches
to the Calculation of Properties
J. Gasteiger
in: Chemoinformatics - A Textbook,
J. Gasteiger, T. Engel (Eds.), Wiley-VCH, Weinheim,
2003, pp. 320-337
- The Prediction of Chemical Reactions
J. Gasteiger
in: Chemoinformatics - A Textbook,
J. Gasteiger, T. Engel (Eds.), Wiley-VCH, Weinheim,
2003, pp. 542-567
- The Scope of
Chemoinformatics
J. Gasteiger
in: Handbook of Chemoinformatics - From Data to
Knowledge,
J. Gasteiger (Ed.), Wiley-VCH, Weinheim, 2003, pp.
3-5
- A Hierarchy of Structure
Representations
J. Gasteiger
in: Handbook of Chemoinformatics - From Data to
Knowledge,
J. Gasteiger (Ed.), Wiley-VCH, Weinheim, 2003, pp.
1034-1061
- 3D Structure
Generation and Conformational Searching
J. Sadowski, C. H. Schwab, J. Gasteiger
in: Computational Medicinal Chemistry for Drug
Design,
P. Bultinck, H. DeWinter, W. Langenaeker, J. P.
Tollenaere (Editors), Marcel Dekker Inc., New York,
2003, pp. 151-212
- Chemie für Mediziner im Vernetzten Studium -
Chemie: Einsatzmöglichkeiten und Ergebnisse
A. Schunk, J. Gasteiger
in: Limpact
Heft 7, BIBB, Feb. 2004, s. 3-6
- The
Computer-Chemie-Centrum of the University of
Erlangen-Nuremberg
J. Gasteiger, T. Clark
in: Chemoinformatics Developments
J. H. Noordik (Ed.), IOS Press, Amsterdam, 2004, pp.
69-82
- 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
- Multidimensional Exploration into
Biochemical Pathways
J. Gasteiger, M. Reitz, O. Sacher
in: The Chemical Theatre of Biological Systems
M. G. Hicks, C. Kettner (Editors), Beilstein-Institut,
Frankfurt/Main, 2005, pp.167-183,
http://www.beilstein-institut.de
- Fingal: A novel Approach to Geometric Fingerprinting and
a Comparative Study if uts Application to 3D QSAR Modelling
N. Brown, B. McKay, J. Gasteiger
in: EuroQSAR 2004 Proceedings, pp. 72-74
QSAR and Molecular Modelling in Rational Design of Bioactive Molecules,
E. Aki (Sener), I. Yalcin (Editors), Ankara, Turkey, 2006
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