- From van't Hoff to
Unified Perspectives in Molecular Structure and
Computer Oriented Representation
J. Gasteiger, P. Gillespie, D. Marquarding, I.
Ugi
Topics Curr. Chem., 48, 1-37 (1974)
- Representation of the Constitutional and
Stereochemical Features of Chemical Systems in the
Computer-Assisted Design of Syntheses
J. Blair, J. Gasteiger, C. Gillespie, P. D.
Gillespie, I. Ugi
Tetrahedron, 30, 1845-1859 (1974)
- Canonical Numbering
and Constitutional Symmetry
C. Jochum, J. Gasteiger
J. Chem. Inf. Comput. Sci., 17, 113-117 (1977)
- Algorithms for the Evaluation of
Constitutional Information from Nonlinear
Representation of Chemical Compounds
J. Gasteiger, H. Ibl, C. Jochum
Proceed. IVth Inter. Conference on Computers in
Chemical Research and Education Novosibirsk, UdSSR,
1978, pp. 220-231
- An Algorithm for the
Perception of Synthetically Important Rings
J. Gasteiger, C. Jochum
J. Chem. Inf. Comput. Sci., 19, 43-48 (1979)
- On the Misinterpretation of Our Algorithm for
the Perception of Constitutional Symmetry
C. Jochum, J. Gasteiger
J. Chem. Inf. Comput. Sci., 19, 49-50 (1979)
- A Representation of
Pi-Systems for Efficient Computer
Manipulation
J. Gasteiger
J. Chem. Inf. Comput. Sci., 19, 111-115 (1979)
- Die Behandlung stereochemischer und
sterischer Verhltnisse in Moleklen und
Reaktionen
J. Gasteiger, L. Gann, C. Hiller
Tagungsbericht der 3. Vortragstagung der Fachgruppe
Chemie-Information
der GDCh, Wrzburg, 1986
- 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 Moleklbaukasten
Ch. Hiller, J. Gasteiger
in: Software Development in Chemistry 1
J. Gasteiger (Editor), Springer-Verlag, Berlin,
Heidelberg, 1987, pp. 53-66
- Der Einsatz von
Hashcodes zur Erkennung der strukturellen hnlichkeit
von Moleklen
W.-D. Ihlenfeldt, J. Gasteiger
in: Software Development in Chemistry 2
J. Gasteiger (Editor), Springer-Verlag, Heidelberg,
1988, pp. 13-33
- JCAMP-CS: A Standard Exchange Format for
Chemical Structure Information in Computer-Readable
Form
J. Gasteiger, B. M. P. Hendriks, P. Hoever, C.
Jochum, H. Somberg
Appl. Spectroscopy, 45, 4-11 (1991)
- Quantitative
Empirical Treatment of 13C-NMR Chemical Shifts of
Aliphatic Halides
I. Suryanarayana, J. Gasteiger
Magn. Reson. Chem., 29, 975-984 (1991)
- The Generation of 3D-Models of Host-Guest
Complexes
J. Sadowski, C. Rudolph, J. Gasteiger
Anal. Chim. Acta, 265, 233-241 (1992)
- Automatic Generation
of 3D-Atomic Coordinates for Organic
Molecules
J. Gasteiger, C. Rudolph, J. Sadowski
Tetrahedron Comput. Method., 3, 537-547 (1992)
- 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
- 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
- From Atoms and Bonds to Three-Dimensional
Atomic Coordinates: Automatic Model Builders
J. Sadowski, J. Gasteiger
Chem. Reviews, 93, 2567-2581 (1993)
- Hash Codes for the
Identification and Classification of Molecular
Structure Elements
W.-D. Ihlenfeldt, J. Gasteiger
J. Comput. Chem., 15, 793-813 (1994)
- Comparison of Automatic Three-Dimensional
Model Builders Using 639 X-Ray Structures
J. Sadowski, J. Gasteiger, G. Klebe
J. Chem. Inf. Comput. Sci., 34, 1000-1008 (1994)
- Die Bestimmung grter
deckungsgleicher Teilstrukturen mit einem genetischen
Algorithmus: Anwendung in der Syntheseplanung und zur
strukturellen Analyse biologischer Aktivitt
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
- 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
- Augmenting
Connectivity Information by Compound Name Parsing:
Automatic Assignment of Stereochemistry and Isotope
Labeling
W.-D. Ihlenfeldt, J. Gasteiger
J. Chem. Inf. Comput. Sci., 35, 663-674 (1995)
- 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)
- 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)
- 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
- Overcoming the
Limitations of a Connection Table Description: A
Universal Representation of Chemical Species
S. Bauerschmidt, J. Gasteiger
J. Chem. Inf. Comput. Sci., 37, 705-714 (1997)
- Checking the Projection Display of
Multivariate Data with Colored Graphs
B. Bienfait, J. Gasteiger
J. Mol. Graphics Mod., 15, 203-215 (1998)
- Making the Computer
Understand Chemistry
J. Gasteiger
Internet J. Chemistry, 1, 33, (1998)
URL: http://www.ijc.com/articles/1998v1/33/
- 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
- Molecular Modeling
of Fullerene Dendrimers
H. Schnberger, C. H. Schwab, A. Hirsch, J.
Gasteiger
J. Mol. Model., 6, 379-395 (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)
- 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)
- 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)
- 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)
- Chemical Structure Representation for
Information Exchange
T. Engel, J. Gasteiger
Online Information Review, 26, 139-145 (2002)
- 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
- Physicochemical
Effects in the Representation of Molecular Structures
for Drug Designing
J. Gasteiger
Mini Rev. Med. Chem., 3, 789-796 (2003)
- Chirality Codes and Molecular
Structure
J. Aires-de-Sousa, J. Gasteiger, I. Gutman, D.
Vidovic
J. Chem. Inf. Comput. Sci., 44, 831-836 (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)
- 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)
- Fingal: A Novel Approach to
Geometric Finterprinting and a Comparative Study of Its
Application to 3D-QSAR Modelling
N. Brown, B. McKay, J. Gasteiger
QSAR Comb. Sci., 24, 480-484 (2005)
- Of Molecules and Humans
J. Gasteiger
J. Med. Chem., 49, 6429-6434 (2006)
- Impact of Conformational
Flexibility on Three-Dimensional Similarity Searching Using
Correlation Vectors
S. Renner, C. H. Schwab, J. Gasteiger, G. Schneider
J. Chem. Inf. Model., 46, 2324-2332 (2006)
- 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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