- Chlor-, Brom- und
Jod-cyclooctatetraen: Darstellung und einige
Reaktionen
J. Gasteiger, G. E. Gream, R. Huisgen, W. E. Konz, U.
Schnegg
Chem. Ber., 104, 2412-2419 (1971)
- 1.4-Cycloadditionen des Tetracyanoäthylens an
Methoxy- und Phenoxy-cyclooctatetraen
J. Gasteiger, R. Huisgen
Angew. Chem., 84, 766 (1972)
1.4-Cycloadditions of Tetracyanoethylene to
Methoxy- and Phenoxy-cyclooctatetraene
J. Gasteiger, R. Huisgen
Angew. Chem. Int. Ed. Engl., 11, 716 (1972)
-
9-Thiabicyclo(4.2.1)nona-2,4,7-triene
9,9-Dioxide
J. Gasteiger, R. Huisgen
J. Am. Chem. Soc., 94, 6541-6543 (1972)
- cis-trans Isomerization of
8-Chlorohomotropylium Salts and of
7,8-Dichlorocycloocta-1,3,5-triene
R. Huisgen, J. Gasteiger
Tetrahedron Lett., 3661-3664 (1972)
- The Formation of
8-Substituted Homotropylium Salts from
Cycloocta-1,3,5-triene Derivatives
J. Gasteiger, R. Huisgen
Tetrahedron Lett., 3665-3670 (1972)
- Der Primärschritt der Halogenierung des
Cyclooctatetraens
R. Huisgen, J. Gasteiger
Angew. Chem., 84, 1187-1188 (1972) The Primary
Step in the Halogenation of
Cyclooctatetraene
R. Huisgen, J. Gasteiger
Angew. Chem. Int. Ed. Engl., 11, 1104-1105
(1972)
- Self-Consistent
Field Calculations of Hole States of Carbon Monoxide:
Electron Density Functions by Computer
Graphics
J. Cambray, J. Gasteiger, A. Streitwieser Jr., P. S.
Bagus
J. Am. Chem. Soc., 96, 5978-5984 (1974)
- 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)
- Chemische Syntheseplanung mit dem
Computer
I. K. Ugi, J. Gasteiger, J. Brandt, J. F. Brunnert,
W. Schubert
IBM-Nachrichten, 221, 185-189 (1974)
- Über den
stereochemischen Verlauf von SN2
Reaktionen an cis- und
trans-3-Äthoxycyclobutylverbindungen
T. ElGomati, J. Gasteiger, D. Lenoir, I. Ugi
Chem. Ber., 109, 826-832 (1976)
- Canonical Numbering and Constitutional
Symmetry
C. Jochum, J. Gasteiger
J. Chem. Inf. Comput. Sci., 17, 113-117 (1977)
- 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)
- Automatic Estimation
of Ring Strain Energies
J. Gasteiger, O. Dammer
Tetrahedron, 34, 2939-2945 (1978)
- An Algorithm for Estimating Heats of
Reaction
J. Gasteiger
Comput. Chem., 2, 85-88 (1978)
- A New Model for
Calculating Atomic Charges in Molecules
J. Gasteiger, M. Marsili
Tetrahedron Lett., 3181-3184 (1978)
- Neue Anwendungsgebiete für 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)
- Automatische
Erzeugung pericylischer Reaktionen
J. Gasteiger
Z. Naturforsch., 34b, 67-75 (1979)
- Critical Evaluation of Additivity Schemes for
Estimating Heats of Atomization
J. Gasteiger, P. Jacob, U. Strau
Tetrahedron, 35, 139-146 (1979)
- 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)
- Automatic Estimation of Heats of Atomization
and Heats of Reaction
J. Gasteiger
Tetrahedron, 35, 1419-1426 (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)
- Eine Renaissance des
Elektronegativitätsbegriffes
J. Gasteiger
Nachr. Chem. Tech. Lab., 28, 17-20 (1980)
- Elektronegativität - erneut
gewürdigt
J. Gasteiger
Nachr. Chem. Tech. Lab., 28, 170-172 (1980)
- Iterative Partial
Equalization of Orbital Electronegativity - A Rapid
Access to Atomic Charges
J. Gasteiger, M. Marsili
Tetrahedron, 36, 3219-3228 (1980)
- Beta-Ketonphosphonsäureester aus
alpha-Chloroxiranen
J. Gasteiger, C. Herzig
Tetrahedron Lett., 2687-2688 (1980)
- 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)
- Pi-Charge Distributions from Molecular
Topology and Pi-Orbital Electronegativity
M. Marsili, J. Gasteiger
Croat. Chem. Acta, 53, 601-614 (1980)
- Inwieweit bestimmt
die Bindungsstruktur eines Moleküls die
Ladungsverteilung?
J. Gasteiger, M. Marsili
Z. Analyt. Chem., 304, 258-259 (1980)
- Prediction of Proton Magnetic Resonance
Shifts: The Dependence on Hydrogen Charges Obtained
by Iterative Partial Equalization of Orbital
Electronegativity
J. Gasteiger, M. Marsili
Org. Magn. Resonance, 15, 353-360 (1981)
- Reaktionen eines
heterocyclischen Systems mit ambidenter
Reaktivität
J. Gasteiger, U. Strau, U. Schubert
Angew. Chem., 93, 931-932 (1981) Reactions of a
Heterocyclic System Having Ambidentate
Reactivity
J. Gasteiger, U. Strau, U. Schubert
Angew. Chem. Int. Ed. Engl., 20, 867-868 (1981)
- Das
2-Chloroxiran-alpha-Chlorketon-Reaktivitätsspektrum
J. Gasteiger, C. Herzig
Angew. Chem., 93, 933-934 (1981) The
2-Chloroxirane-alpha-Chloroketone Reactivity
Spectrum
J. Gasteiger, C. Herzig
Angew. Chem. Int. Ed. Engl., 20, 868-869 (1981)
- Synthesis and
Acylation of
2-(2,5-Dihydro-1,3-thiazol-2-yl)-2-phenylhydrazonoacetic
acid esters
J. Gasteiger, U. Strau
Heterocycles, 16, 199-202 (1981)
- Darstellung und Eigenschaften
alkylsubstituierter alpha-Chlor- und
alpha-Bromoxirane
J. Gasteiger, C. Herzig
J. Chem. Research (S) 1981, 113; (M) 1981,
1101-1131
- Synthetic
Applications of 2-Chlorooxiranes: Preparation of
Thiazoles, Dihydrothiazoles, and Selenazoles
J. Gasteiger, C. Herzig
Tetrahedron, 37, 2607-2611 (1981)
- Die Synthese von
alpha-Arylhydrazono-2,5-dihydro-2-methyl-2-thiazolessigsäureester
und deren Umlagerung unter elektrophilem
Angriff
J. Gasteiger, U. Strau
Chem. Ber., 114, 2336-2347 (1981)
- 2-Chloroxirane als
Synthone zur Darstellung sechsgliedriger
Heterocyclen
C. Herzig, J. Gasteiger
Chem. Ber., 114, 2348-2354 (1981)
- Umlagerung von
alpha-Arylhydrazono-2,5-dihydro-2-thiazolessigsäureestern
unter nucleophilem Angriff
J. Gasteiger, U. Strau, U. Schubert
Chem. Ber., 115, 26-38 (1982)
- Reaktion von
2-Chloroxiranen mit Phosphiten und Phosphanen: Ein
neuer Zugang zu beta-Carbonylphosphonsäureestern und
-phosphoniumsalzen
C. Herzig, J. Gasteiger
Chem. Ber., 115, 601-614 (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)
- Computer-Assisted
Synthesis Design - Present State and Future
Perspectives
J. Gasteiger
La Chimica e L'Industria (Milano), 64, 714-721
(1982)
- Extension of the Method of Iterative Partial
Equalization of Orbital Electronegativity to Small
Ring Systems
M. D. Guillen, J. Gasteiger
Tetrahedron, 39, 1331-1335 (1983)
- New Empirical Models
of Substituent Polarisability and their Application
to Stabilisation Effects in Positively Charged
Species
J. Gasteiger, M. G. Hutchings
Tetrahedron Lett., 24, 2537-2540 (1983)
- Residual Electronegativity - An Empirical
Quantification of Polar Influences and its
Application to the Proton Affinity of Amines
M. G. Hutchings, J. Gasteiger
Tetrahedron Lett., 24, 2541-2544 (1983)
- Dipole Moments
Obtained by Iterative Partial Equilisation of Orbital
Electronegativity
J. Gasteiger, M. D. Guillen
J. Chem. Research (S) 1983, 304-305; (M) 1983,
2611-2624
- Quantification of Effective Polarisability.
Applications to Studies of X-Ray Photoelectron
Spectroscopy and Alkylamine Protonation
J. Gasteiger, M. G. Hutchings
J. Chem. Soc. Perkin 2, 559-564 (1984)
- Quantitative Models
of Gas-Phase Proton Transfer Reactions Involving
Alcohols, Ethers, and their Thio Analogs. Correlation
Analyses Based on Residual Electronegativity and
Effective Polarizability
J. Gasteiger, M. G. Hutchings
J. Am. Chem. Soc., 106, 6489-6495 (1984)
- 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)
- Computer Assisted
Organic Chemistry: An Introduction into the EROS
System
M. Marsili, J. Gasteiger, R. E. Carter
Chimica Oggi, 9, 11-18 (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)
- Electronegativity
Equalization: Application and
Parametrization
W. J. Mortier, K. Van Genechten, J. Gasteiger
J. Am. Chem. Soc., 107, 829-835 (1985)
- A Quantitative Empirical Treatment of C-13
NMR Chemical Shift Variations on Successive
Substitution of Methane by Halogen Atoms
J. Gasteiger, I. Suryanarayana
Magn. Reson. Chem., 23, 156-157 (1985)
- Nucleophilic
Substitution at a Saturated Carbon Atom with
Retention of Configuration: The Reaction of
trans-2-Halo-3-tert-butyloxiranes with
Phenolates
J. Gasteiger, K. Kaufmann, C. Herzig, T. W.
Bentley
Tetrahedron Lett., 26, 4337-4340 (1985)
- Diastereospecific Synthesis of Fungicidal
threo- and erythro-alpha-Hydroxy Aminals
J. Gasteiger, K. Kaufmann
Tetrahedron Lett., 26, 4341-4344 (1985)
- Berechnung der
Ladungsverteilung in konjugierten Systemen durch eine
Quantifizierung des Mesomeriekonzeptes
J. Gasteiger, H. Saller
Angew. Chem., 97, 699-701 (1985) Calculation of
the Charge Distribution in Conjugated Systems by a
Quantification of the Resonance Concept
J. Gasteiger, H. Saller
Angew. Chem. Int. Ed. Engl., 24, 687-689 (1985)
- A Quantitative Description of Fundamental
Polar Reaction Types. Proton and Hydride Transfer
Reactions Connecting Alcohols and Carbonyl Compounds
in the Gas Phase
M. G. Hutchings, J .Gasteiger
J. Chem. Soc. Perkin 2, 447-454 (1986)
- Correlation Analyses
of the Aqueous Phase Acidities of Alcohols and
Gem-Diols, and of Carbonyl Hydration Equlibria, using
Electronic and Structural Parameters
M. G. Hutchings, J. Gasteiger
J. Chem. Soc. Perkin 2, 455-462 (1986)
- Chemie und Expertensysteme - Von Information
zu Wissen
J. Gasteiger
Nachr. Chem. Tech. Lab., 34, 228-230 (1986)
- Elucidating Chemical
Reactivity by Pattern Recognition Methods
J. Gasteiger, H. Saller, P. Löw
Anal. Chim. Acta, 191, 111-123 (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. Löw, M. Marsili,
H. Saller, K. Yuki
Topics Curr. Chem., 137, 19-73 (1987)
- Approaches towards a
Unified Empirical Treatment of Carbon-13 NMR Chemical
Shifts. Part I. Correlation Analyses of Data on
Alkanes and Aliphatic Alcohols and Amines
I. Suryanarayana, J. Gasteiger
Indian J. Chem., 26A, 562-569 (1987)
- Struktur-Wirkungsbeziehungen bei
Geschmacksstoffen
H.-D. Belitz, H. Rohse, W. Stempfl, H. Wiesner, J.
Gasteiger, Ch. Hiller
Lebensmittelchem. Gerichtl. Chem., 41, 77-82
(1987)
- Electrostatic
Interactions in Molecular Mechanics (MM2)
Calculations via PEOE Partial Charges. I.
Haloalkanes
L. G. Hammarström, T. Liljefors, J. Gasteiger
J. Comput. Chem., 9, 424-440 (1988)
- Multidimensional Explorations into Chemical
Reactivity: The Reactivity Space
J. Gasteiger, P. Röse, H. Saller
J. Mol. Graphics, 6, 87-92 (1988)
- A Unified Empirical
Treatment of Carbon - 13 NMR Chemical Shifts: Part II
- Correlation Analysis on Carbonyl Compounds
I. Suryanarayana, J. Gasteiger
Indian J. Chem., 27A, 932-936 (1988)
- Der Computer in der
Massenspektrometrie
V. Schubert, W. Bremser, R. Neudert, H. Kubinyi, J.
Gasteiger, K. Varmuza
Nachr. Chem. Tech. Lab., 37, 720-728 (1989)
- A Case Study in
Computer-Assisted Organic Synthesis Design
J. Gasteiger
Chimica Oggi, 4, 65-72 (1989)
- Computer-assisted Reaction Prediction and
Synthesis Design
J. Gasteiger, W.-D. Ihlenfeldt, P. Röse, R. Wanke
Anal. Chim. Acta, 235, 65-75 (1990)
- Automated Derivation
of Reaction Rules for the EROS 6.0 System for
Reaction Prediction
P. Röse, J. Gasteiger
Anal. Chim. Acta, 235, 163-168 (1990)
- ChemInform - An Integrated Information System
on Chemical Reactions
A. Parlow, C. Weiske, J. Gasteiger
J. Chem. Inf. Comput. Sci., 30, 400-402 (1990)
- Models for the
Representation of Knowledge about Chemical
Reactions
J. Gasteiger, M. Marsili, M. G. Hutchings, H. Saller,
P. Löw, P. Röse, K. Rafeiner
J. Chem. Inf. Comput. Sci., 30, 467-476 (1990)
- 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)
- 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)
- 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)
- Elucidation of Reactions in the Mass
Spectrometer
S. Bauerschmidt, W. Hanebeck, K.-P. Schulz, J.
Gasteiger
Anal. Chim. Acta, 265, 169-181 (1992)
- The Prediction of
Mass Spectra from Structural Information
J. Gasteiger, W. Hanebeck, K.-P. Schulz
J. Chem. Inf. Comput. Sci., 32, 264-271 (1992)
- A Collection of Computer Methods for
Synthesis Design and Reaction Prediction
J. Gasteiger, W.-D. Ihlenfeldt, P. Röse
Recl. Trav. Chim. Pays-Bas, 111, 270-290 (1992)
- ChemInform - Vom
gedruckten Referatedienst zur
Reaktionendatenbank
J. Gasteiger, C. Weiske
Nachr. Chem. Tech. Lab., 40, 1114-1120 (1992)
- 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)
- Neuronal Networks
and Modelling in Chemistry
M. Tusar, J. Zupan, J. Gasteiger
J. Chim. Phys., 89, 1517-1529 (1992)
- Rapid Empirical Calculation of the First (n
or _) Ionization Potential of Organic
Molecules
W. Hanebeck, J. Gasteiger
J. Comput. Chem., 14, 138-154 (1993)
- Analysis of the
Reactivity of Single Bonds in Aliphatic Molecules by
Statistical and Pattern Recognition Methods
J. Gasteiger, K.-P. Schulz, C. Kredler
J. Chem. Inf. Comput. Sci., 33, 385-394 (1993)
- Elucidation of Chemical Reactivity Using an
Associative Memory System
K.-P. Schulz, J. Gasteiger
J. Chem. Inf. Comput. Sci., 33, 395-406 (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)
- 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)
- 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)
- From Atoms and Bonds
to Three-Dimensional Atomic Coordinates: Automatic
Model Builders
J. Sadowski, J. Gasteiger
Chem. Reviews, 93, 2567-2581 (1993)
- 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 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)
- HORACE: An Automatic System for the
Hierarchical Classification of Chemical
Reactions
J. R. Rose, J. Gasteiger
J. Chem. Inf. Comput. Sci., 34, 74-90 (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)
- 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)
- 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
größter deckungsgleicher Teilstrukturen mit einem
genetischen Algorithmus: Anwendung in der
Syntheseplanung und zur strukturellen Analyse
biologischer Aktiviätt
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)
- Computer Assisted Prediction of the
Degradation of Chemicals: Hydrolysis of Amides and
Benzoylphenylureas
J. Gasteiger, U. Hondelmann, P. Röse, 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)
- 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.
Sührig, M. Wagener
Pharmazie, 50, 99-105 (1995)
- 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)
- Chemie auf dem Internet - Neue Wege der
Vermittlung chemischer Information
W.-D. Ihlenfeldt, J. Gasteiger
Chemie in unserer Zeit, 29, 249-259 (1995)
- Automatic Extraction
of Chemical Knowledge from Organic Reaction Data:
Addition of Carbon Hydrogen Bonds to Carbon-Carbon
Double Bonds
L. Chen, J. Gasteiger, J. R. Rose
J. Org. Chem., 60, 8002-8014 (1995)
- Computergestützte 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)
- 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)
- 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)
- Das
Computer-Chemie-Centrum an der Universität
Erlangen-Nürnberg
P. v. Ragu Schleyer, J. Gasteiger, T. Clark
Nachr. Chem. Tech. Lab., 44, 390-393 (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)
- Neue Leitstrukturen
aus dem Computer
G. Barnickel, J. Gasteiger, G. Klebe, P. Levi, A.
Zell
Nachr. Chem. Tech. Lab., 44, 863-872 (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)
- 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)
- 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)
- 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)
- Kooperative, rechnergestützte
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)
- 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)
- 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)
- Making the Computer Understand
Chemistry
J. Gasteiger
Internet J. Chemistry, 1, 33, (1998) URL:
http://www.ijc.com/articles/1998v1/33/
- 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.
Höllering, T. Kostka
Chemosphere, 38, 1811-1823 (1999)
- 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)
- Dissertationen ins
Netz
W.-D. Ihlenfeldt, R. Höllering, J. Gasteiger
Nachr. Chem. Tech. Lab., 47, 656-660 (1999)
- Self-Organizing Neural Networks for
Visualization and Quantification of Molecular
Similarity
J. Polanski, J. Gasteiger
Acta Poloniae Pharm., 56, 112-122 (1999)
- 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
Chemistry - A European Journal, 6, 920-927
(2000)
- Comparative Evaluation of Chemical and
Environmental Online and CD-ROM Databases
K. Voigt, J. Gasteiger, R. Brüggemann
J. Chem. Inf. Comput. Sci., 40, 44-49 (2000)
- The Simulation of
Organic Reactions: From the Degradation of Chemicals
to Combinatorial Synthesis
R. Höllering, J. Gasteiger, L. Steinhauer, K.-P.
Schulz, A. Herwig
J. Chem. Inf. Comput. Sci., 40, 482-494 (2000)
- Prediction of Three-Dimensional Molecular
Structures Using Information from Infrared
Spectra
M. C. Hemmer, J. Gasteiger
Anal. Chim. Acta, 420, 145-154 (2000)
- 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)
- Molecular Modeling
of Fullerene Dendrimers
H. Schönberger, C. H. Schwab, A. Hirsch, J.
Gasteiger
J. Mol. Model., 6, 379-395 (2000)
- Computer-Assisted Synthesis and Reaction
Planning in Combinatorial Chemistry
J. Gasteiger, M. Pförtner, M. Sitzmann, R. Höllering,
O. Sacher, T. Kostka, N. Karg
Persp. Drug Discov. Design, 20, 1-21 (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)
- 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)
- The Use of
Self-Organising Neural Networks in Dye
Design
A.J. Greaves, J. Gasteiger
Dyes and Pigments, 49, 51-63 (2001)
- Internet-Assisted Exercises in Structural
Analysis
H. Thomas, S. Paasch, S. Machill, S. Thiele, K.
Herzog, M. Hemmer, J. Gasteiger, R. Salzer
Fresenius J. Anal. Chem., 371, 4-10 (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)
- 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. Höllering, T.
Kleinöder, T. Kostka, C. Schwab, P. Selzer, L.
Steinhauer
SAR QSAR in Environm. Res., 13 (1), 89-110
(2002)
- 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)
- Chemical Structure Representation for
Information Exchange
T. Engel, J. Gasteiger
Online Information Review, 26, 139-145 (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)
- 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)
- 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)
- Aminosäuren - multimedial
A. Schunk, J. Gasteiger
N i U - Chemie, 14, 136-138 (2003)
- Prediction of
Aqueous Solubility of Organic Compounds by
Topological Descriptor
A. Yan, J. Gasteiger
QSAR Comb. Sci., 22, 821-829 (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)
- Linear and nonlinear functions on modeling of
aqueous solubility of organic compounds by two
structure representation methods
A.Yan, J. Gasteiger, M. Krug, S. Anzali
J. Comp.-Aided Mol. Design, 18, 75-87 (2004)
- 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)
- 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)
- Enabling the
exploration of biochemical pathways
M. Reitz, O. Sacher, A. Tarkhov, D. Trümbach, J.
Gasteiger
Org. Biomol. Chem., 2, 3226-3237 (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)
- 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)
- 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)
- 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, 66, 345-353 (2005)
- 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)
- InfVis - Platform-Independent
Visual Data Mining of Multidimensional Chemical Data Sets
F. Oellien, W.-D. Ihlenfeldt, J. Gasteiger
J. Chem. Inf. Model., 45, 1456-1467 (2005)
- Virtual computational chemistry laboratory - design and
description
I. V. Tetko, J. Gasteiger, R. Todeschini, A. Mauri, D. Livingstone,
P. Ertl, V.A.Palyulin, E.V. Radchenko, N.S. Zefirov,
A.S. Makarenko, V. Yu. Tanchuk & V.V. Prokopenko
J. Comput.-Aided Mol. Des., 19, 453-463 (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)
- Chemoinformatics - an important scientific discipline
J. Gasteiger
Computers and Applied Chemistry, 22, 827-831 (2005)
- Chemoinformatics - a new field
with a long tradition
J. Gasteiger
Anal. Bioanal. Chem., 384, 57-64 (2006)
- The central role of chemoinformatics
J. Gasteiger
Chemom. Intell. Lab. Syst., 82, 200-209 (2006)
- 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)
- Chemoinformatics-An Important Scientific Discipline
J.Gasteiger, K.Funatsu
J.Comput. Chem.Jpn., 2, 53-58 (2006)
- A novel workflow for the inverse
QSPR problem using mulitobjective optimization
N. Brown, B. McKay, J. Gasteiger
J. Comput. Aided Mol. Des., 20, 333-341 (2006)
- Of Molecules and Humans
J. Gasteiger
J. Med. Chem., 49, 6429-6434 (2006)
- Prediction of pKa Values for
Aliphatic Carboxylic Acids and Alcohols with Empirical Atomic
Charge Descriptors
J. Zhang, T. Kleinöder, J. Gasteiger
J. Chem. Inf. Model., 46, 2256-2266 (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)
- Query Generation to Search for
Inhibitors of Enzymatic Reactions
M. Reitz, A. v. Homeyer, J. Gasteiger
J. Chem. Inf. Model., 46, 2333-2341 (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)
- Comparative Molecular Surface Analysis (CoMSA)
for Virtual Combinatorial Library Screening of Styrylquinoline HIV-1 Blocking Agents
H. Niedbala, J. Polanski, R. Gieleciak, R. Musiol, D. Tabak, B. Podeszwa, A. Bak, A. Palka,
J-F. Mouscadet, J. Gasteiger, M. Le Bret
Combinatorial Chemistry & High Throughput Screening, 9, 753-770 (2006)
- Modeling Chemical Reactions for Drug Design
J. Gasteiger
J. Comput Aided Mol Des (Springer), 21:33-52, (2007)
- Self-Organizing Maps for Identification of New Inhibitors of P-Glycoprotein
D. Kaiser, L. Terfloth, S. Kopp, J. Schulz, R. de Laet, P. Chiba, G.F. Ecker, J. Gasteiger
J. Med.Chem., 50, 1698-1702, (2007)
- Ligand-Based Models for the Isoform Specificy of Cytochrome
P450 3A4, 2D6, and 2C9 Substrates
L. Terfloth, B. Bienfait, J. Gasteiger
J. Chem. Inf. Model., 47, 1688-1701,(2007)
- De Novo Design and Synthetic Accessibility
J. Gasteiger
J. Comput. Aided Mol.Des., 21:307-309, (2007)
- Structure and Reaction Based Evaluation of Synthetic Accessibility
K. Boda, Th. Seidel, J. Gasteiger
J. Comput. Aided Mol.Des., 21:311-325, (2007)
- Ligand-Based Virtual Screening by Novelty
Detection with Self-Organizing Maps
D.P. Hristozov, T.I. Oprea, J. Gasteiger
J. Chem. Inf. Model., 47, 2044-2062, (2007)
- Virtual Screening Applications: A Study of Ligand-Based
Methods and Different Structure Representations in Four Different Scenarios
D.P. Hristozov, T.I. Oprea, J. Gasteiger
J. Comput. Aided Mol.Des., 21:617-640, (2007)
- Simple Method for the Prediction of the Separation of Racemates
with High-Performance Liquid Chromatography on Whelk-O1 Chiral Stationary Phase
A. Del Rio, J. Gasteiger
Journal of Chromatography A, 1185 (2008) 49-58
- Multilabeled Classification Approach to find a Plant Source for Terpenoids
D.P. Hristozov, J. Gasteiger, F.B. Da Costa
J. Chem. Inf. Model., 48, 56-67, (2008)
- Modeling anty-Trypanosoma cruzi Activity of N-Oxide Containing Heterocycles
M. Boiani, H. Cerecetto, M. Gonzalez, J. Gasteiger
J. Chem. Inf. Model., 48, 213-219, (2008)
- Automatic Determination of Reaction Mappings and Reaction Center Information.
2. Validation on a Biochemical Reaction Database
J. Apostolakis, O. Sacher, R. Körner, J. Gasteiger
J. Chem. Inf. Model., 48, 1190-1198, (2008)
- Neural Networks as a Valuable Tool to Differentiate between Sesquiterpene Lactones
Inhibitory Activity on Serotonin Release and on NF-kB
S. Wagner, R. Arce, R. Murillo, L. Terfloth, J. Gasteiger, I. Merfort
J. Med. Chem., 51, 1324-1332, (2008)
- The Challenge of Molecular Structure Representation for Property Prediction
J. Gasteiger
Chimie Informatique, 320-321, (2008)
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