Johann Gasteiger
Johann Gasteiger
Computer-Chemie-Centrum and Institute for Organic Chemistry
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Title
Cited by
Cited by
Year
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
J Gasteiger, M Marsili
Tetrahedron 36 (22), 3219-3228, 1980
38011980
Virtual computational chemistry laboratory–design and description
IV Tetko, J Gasteiger, R Todeschini, A Mauri, D Livingstone, P Ertl, ...
Journal of computer-aided molecular design 19 (6), 453-463, 2005
14002005
Neural networks for chemists: an introduction
J Zupan, J Gasteiger
John Wiley & Sons, Inc., 1993
11191993
Neural networks in chemistry and drug design
J Zupan, J Gasteiger
John Wiley & Sons, Inc., 1999
10831999
Encyclopedia of computational chemistry
P von Ragué Schleyer, PR Schreiner, HF Schaefer III, WL Jorgensen, ...
9571998
QSAR modeling: where have you been? Where are you going to?
A Cherkasov, EN Muratov, D Fourches, A Varnek, II Baskin, M Cronin, ...
Journal of medicinal chemistry 57 (12), 4977-5010, 2014
8842014
Neural networks: A new method for solving chemical problems or just a passing phase?
J Zupan, J Gasteiger
Analytica Chimica Acta 248 (1), 1-30, 1991
7781991
Comparison of automatic three-dimensional model builders using 639 X-ray structures
J Sadowski, J Gasteiger, G Klebe
Journal of chemical information and computer sciences 34 (4), 1000-1008, 1994
6751994
Automatic generation of 3D-atomic coordinates for organic molecules
J Gasteiger, C Rudolph, J Sadowski
Tetrahedron Computer Methodology 3 (6), 537-547, 1990
5461990
Chemoinformatics: a textbook
J Gasteiger, T Engel
John Wiley & Sons, 2006
5112006
From atoms and bonds to three-dimensional atomic coordinates: automatic model builders
J Sadowski, J Gasteiger
Chemical Reviews 93 (7), 2567-2581, 1993
4861993
A new model for calculating atomic charges in molecules
J Gasteiger
4431978
Neural networks in chemistry
J Gasteiger, J Zupan
Angewandte Chemie International Edition in English 32 (4), 503-527, 1993
4341993
Electronegativity equalization: application and parametrization
WJ Mortier, K Van Genechten, J Gasteiger
Journal of the American Chemical Society 107 (4), 829-835, 1985
4291985
Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks
M Wagener, J Sadowski, J Gasteiger
Journal of the American Chemical Society 117 (29), 7769-7775, 1995
3971995
The coding of the three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity
JH Schuur, P Selzer, J Gasteiger
Journal of Chemical Information and Computer Sciences 36 (2), 334-344, 1996
3771996
Deriving the 3D structure of organic molecules from their infrared spectra
MC Hemmer, V Steinhauer, J Gasteiger
Vibrational spectroscopy 19 (1), 151-164, 1999
3211999
Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method
WJ Dunn Iii, S Wold, U Edlund, S Hellberg, J Gasteiger
Quantitative Structure‐Activity Relationships 3 (4), 131-137, 1984
3051984
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, ...
Journal of computer-aided molecular design 25 (6), 533-554, 2011
2712011
Handbook of chemoinformatics
J Gasteiger
Wiley-VCH, 2003
2422003
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