- Chemische
Syntheseplanung mit dem Computer
I. K. Ugi, J. Gasteiger, J. Brandt, J. F. Brunnert,
W. Schubert
IBM-Nachrichten, 221, 185-189 (1974)
- 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
- The Deductive
Solution of Chemical Problems by Computer Programs on
the
Basis of a Mathematical Model of Chemistry
I. Ugi, J. Brandt, J. Friedrich, J. Gasteiger, C.
Jochum, P. Lemmen, W. Schubert
Pure Appl. Chem., 50, 1303 (1978)
- EROS - A Computer Program for Generating
Sequences of Reactions
J. Gasteiger, C. Jochum
Topics Curr. Chem., 74, 93-126 (1978)
- The Synthetic Design
Program EROS
J. Gasteiger, C. Jochum, M. Marsili, J. Thoma
Proceed. IVth Intern. Conference on Computers in
Chemical Research and Education, Novosibirsk, UdSSR,
1978, pp. 442-457
- Neue Anwendungsgebiete fr Computer in der
Chemie
I. K. Ugi, J. Bauer, J. Brandt, J. Friedrich, J.
Gasteiger, C. Jochum, W. Schubert
Angew. Chem., 91, 99-111 (1979) New Applications of
Computers in Chemistry
I. K. Ugi, J. Bauer, J. Brandt, J. Friedrich, J.
Gasteiger, C. Jochum, W. Schubert
Angew. Chem. Int. Ed. Engl., 18, 111-123 (1979)
- Ein mathematisches
Modell der konstitutionellen Chemie und darauf
beruhende Computerprogramme
I. Ugi, J. Bauer, J. Brandt, J. Friedrich, J.
Gasteiger, C. Jochum, W. Schubert, J. Dugundji
Informal Commun. Math. Chem. (MATCH), 6, 159-176
(1979)
- Das Syntheseplanungsprogramm EROS
J. Gasteiger, C. Jochum, M. Marsili, J. Thoma
Informal Commun. Math. Chem. (MATCH), 6, 177-200
(1979)
- Automatische
Erzeugung pericylischer Reaktionen
J. Gasteiger
Z. Naturforsch., 34b, 67-75 (1979)
- Das Prinzip der minimalen chemischen Distanz
(PMCD)
C. Jochum, J. Gasteiger, I. Ugi
Angew. Chem., 92, 503-513 (1980) The Principle of
Minimum Chemical Distance (PMCD)
C. Jochum, J. Gasteiger, I. Ugi
Angew. Chem. Int. Ed. Engl., 19, 495-505 (1980)
- 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
- Models for Predicting Chemical Reactions and
Reactivity
J. Gasteiger, C. Jochum, M. Marsili, J. Thoma
Proceed. IVA-Symposium The Use of Computers in
Organic Chemistry
Stockholm, Schweden, 1981, pp. 51-68
- 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
- Computer-Assisted Synthesis Design - Present
State and Future Perspectives
J. Gasteiger
La Chimica e L'Industria (Milano), 64, 714-721
(1982)
- The Principle of
Minimum Chemical Distance and the Principle of
Minimum Chemical Structure Change
C. Jochum, J. Gasteiger, I. Ugi, J. Dugundji
Z. Naturforsch., 37b, 1205-1215 (1982)
- The EROS Program System
J. Gasteiger, B. Christoph, L. Gann, M. G. Hutchings,
H. Saller, K. Yuki
Royal Society of Chemistry, Residential School
Computer- Aided Organic Synthesis Design and
Molecular Graphics
University of Leeds, UK, 1983, pp. 44-57
- Computer Assisted
Organic Chemistry: An Introduction into the EROS
System
M. Marsili, J. Gasteiger, R. E. Carter
Chimica Oggi, 9, 11-18 (1984)
- Syntheseplanung
J. Gasteiger
in: Computer in der Chemie
E. Ziegler (Editor), Springer Verlag, Heidelberg,
1984, pp. 207-257
- The Synthesis Design
System EROS
J. Gasteiger, B. Christoph, L. Gann, C. Hiller, M. G.
Hutchings, P. Lw, H. Saller, K. Yuki
Computer-Aided Molecular Design Oyez Scientific
Technical Serv., London, UK, 1985, pp. 197-210
- Der Computer als Informationskonsument und
Informationsproduzent
J. Gasteiger, B. Christoph, L. Gann, C. Hiller, M. G.
Hutchings, P. Lw, M. Marsili, H. Saller, K. Yuki
Tagungsbericht der 2. Vortragstagung der Fachgruppe
Chemie-Information der GDCh, Aachen, 1985, pp.
95-118
- The Acquisition and
Representation of Knowledge for Expert Systems in
Organic Chemistry
J. Gasteiger, M. G. Hutchings, P. Lw, H. Saller
in: Artificial Intelligence Applications in
Chemistry
T. H. Pierce, B. A. Hohne (Editors), ACS-Symposium
Series, 306, 1986, pp. 258-276
- Chemie und Expertensysteme - Von Information
zu Wissen
J. Gasteiger
Nachr. Chem. Tech. Lab., 34, 228-230 (1986)
- A New Treatment of
Chemical Reactivity: Development of EROS, an Expert
System for Reaction Prediction and Synthesis
Design
J. Gasteiger, M. G. Hutchings, B. Christoph, L. Gann,
C. Hiller, P. Lw, M. Marsili,
H. Saller, K. Yuki
Topics Curr. Chem., 137, 19-73 (1987)
- A Case Study in Computer-Assisted Organic
Synthesis Design
J. Gasteiger
Chimica Oggi, 4, 65-72 (1989)
- Automated Derivation
of Reaction Rules for the EROS 6.0 System for
Reaction Prediction
P. Rse, J. Gasteiger
Anal. Chim. Acta, 235, 163-168 (1990)
- Computer-assisted Reaction Prediction and
Synthesis Design
J. Gasteiger, W.-D. Ihlenfeldt, P. Rse, R. Wanke
Anal. Chim. Acta, 235, 65-75 (1990)
- 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. Rse, J. Gasteiger
in: Software-Development in Chemistry 4
J. Gasteiger (Editor), Springer-Verlag, Heidelberg,
1990, pp. 275-288
- 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
- Similarity Concepts
for the Planning of Organic Reactions and
Syntheses
J. Gasteiger, W.-D. Ihlenfeldt, R. Fick, J. R.
Rose
J. Chem. Inf. Comput. Sci., 32, 700-712 (1992)
- A Collection of Computer Methods for
Synthesis Design and Reaction Prediction
J. Gasteiger, W.-D. Ihlenfeldt, P. Rse
Recl. Trav. Chim. Pays-Bas, 111, 270-290 (1992)
- 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
- 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)
- 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
- 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
- Computer Assisted
Prediction of the Degradation of Chemicals:
Hydrolysis of Amides and Benzoylphenylureas
J. Gasteiger, U. Hondelmann, P. Rse, W.
Witzenbichler
J. Chem. Soc. Perkin 2, 193-204 (1995)
- Computer-Assisted Design of Syntheses for
Heterocyclic Compounds
R. Fick, W.-D. Ihlenfeldt, J. Gasteiger
Heterocycles, 40, 993-1007 (1995)
- Computergesttzte
Planung organisch-chemischer Synthesen: Die zweite
Programmgeneration
W.-D. Ihlenfeldt, J. Gasteiger
Angew. Chem., 107, 2807-2829 (1995)
Computer-Assisted Planning of Organic Syntheses:
The Second Generation of Programs
W.-D. Ihlenfeldt, J. Gasteiger
Angew. Chem. Int. Ed. Engl., 34, 2613-2633
(1995)
- Computer Methods for the Prediction and
Identification of Degradation Products of Chemicals
Using IR Spectra Simulation
J. Gasteiger, T. Kostka, P. Selzer, S. Bauerschmidt,
R. Hllering, L. Steinhauer
Proceed. ECO-INFORMA97, Eco-Informa Press, 1997, pp.
509-513
- Rapid Identification
of Herbicide Degradation Products Using Reaction
Prediction and Infrared Spectra Simulation
Methods
T. Kostka, P. Selzer, J. Gasteiger
Proceed. ECO-INFORMA97, Eco-Informa Press, 1997, pp.
514-516
- Model Calculations to Assess the Fate of
Triazines and Their Metabolites in Soil-Plant
Systems
H. Behrendt, J. Altschuh, J. Gasteiger, T. Kostka
Proceed. ECO-INFORMA97, Eco-Informa Press, 1997, pp.
559-565
- A Unified Approach
to Exposure Assessment by Computer Models for
Degradation Reactions and Soil Accumulation: The
Triazine Herbicide Example
H. Behrendt, J. Altschuh, S. Sixt, J. Gasteiger, R.
Hllering, T. Kostka
Chemosphere, 38, 1811-1823 (1999)
- The Simulation of Organic Reactions: From the
Degradation of Chemicals to Combinatorial
Synthesis
R. Hllering, J. Gasteiger, L. Steinhauer, K.-P.
Schulz, A. Herwig
J. Chem. Inf. Comput. Sci., 40, 482-494 (2000)
- Computer-Assisted
Synthesis and Reaction Planning in Combinatorial
Chemistry
J. Gasteiger, M. Pfrtner, M. Sitzmann, R. Hllering,
O. Sacher, T. Kostka, N. Karg
Persp. Drug Discov. Design, 20, 1-21 (2000)
- From Synthesis Design to Combinatorial
Chemistry - and Back Again
J. Gasteiger
in Diverse Viewpoints on Computational Aspects of
Molecular Diversity
Yvonne C. Martin (Editor), J. Comb. Chem., 3, 231-250
(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)
- Decision Support Systems for Chemical
Structure Representation, Reaction Modeling, and
Spectra Simulation
J. Gasteiger, S. Bauerschmidt, U. Burkard, M.C.
Hemmer, A. Herwig, A. von Homeyer, R. Hllering, T.
Kleinder, T. Kostka, C. Schwab, P. Selzer, L.
Steinhauer
SAR QSAR in Environm. Res., 13 (1), 89-110
(2002)
- Representation of
Chemical Reactions
J. Gasteiger
in: Chemoinformatics - A Textbook,
J. Gasteiger, T. Engel ( Eds.), Wiley-VCH, Weinheim,
2003, pp. 169-202
- The Prediction of Chemical Reactions
J. Gasteiger
in: Chemoinformatics - A Textbook,
J. Gasteiger, T. Engel (Eds.), Wiley-VCH, Weinheim,
2003, pp. 542-567
- Enabling the
exploration of biochemical pathways
M. Reitz, O. Sacher, A. Tarkhov, D. Trümbach, J.
Gasteiger
Org. Biomol. Chem., 2, 3226-3237 (2004)
- Prediction of Enantiomeric Excess in a Combinatorial
Library of Catalytic Enantioselective Reactions
J. Aires-de-Sousa, J. Gasteiger
J. Comb. Chem., 7, 298-301 (2005)
|