Decision support systems for chemical structure representation, reaction modeling, and spectra simulation
- Publikationstyp:
- Zeitschriftenaufsatz
- Metadaten:
-
- Autoren
- J Gasteiger
- S Bauerschmidt
- U Burkard
- MC Hemmer
- A Herwig
- A Von Homeyer
- R Höllering
- T Kleinöder
- T Kostka
- C Schwab
- P Selzer
- Autoren-URL
- https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000174718000008&DestLinkType=FullRecord&DestApp=WOS_CPL
- DOI
- 10.1080/10629360290002253
- Externe Identifier
- Clarivate Analytics Document Solution ID: 536TM
- PubMed Identifier: 12074394
- ISSN
- 1062-936X
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- SAR AND QSAR IN ENVIRONMENTAL RESEARCH
- Schlüsselwörter
- decision support systems
- chemical structure representation
- reaction prediction
- infrared spectra simulation
- 2D and 3D descriptors
- conformational flexibility
- Paginierung
- 89 - 110
- Datum der Veröffentlichung
- 2002
- Status
- Published
- Titel
- Decision support systems for chemical structure representation, reaction modeling, and spectra simulation
- Sub types
- Article
- Proceedings Paper
- Ausgabe der Zeitschrift
- 13
Datenquelle: Web of Science (Lite)
- Andere Metadatenquellen:
-
- Autoren
- J Gasteiger
- S Bauerschmidt
- U Burkard
- MC Hemmer
- A Herwig
- A von Homeyer
- R Höllering
- T Kleinöder
- T Kostka
- C Schwab
- P Selzer
- L Steinhauer
- DOI
- 10.1080/10629360290002253
- eISSN
- 1029-046X
- ISSN
- 1062-936X
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- SAR and QSAR in Environmental Research
- Sprache
- en
- Online publication date
- 2010
- Paginierung
- 89 - 110
- Datum der Veröffentlichung
- 2002
- Status
- Published
- Herausgeber
- Informa UK Limited
- Herausgeber URL
- http://dx.doi.org/10.1080/10629360290002253
- Datum der Datenerfassung
- 2020
- Titel
- Decision support systems for chemical structure representation, reaction modeling, and spectra simulation
- Ausgabe der Zeitschrift
- 13
Datenquelle: Crossref
- Abstract
- The choice of an appropriate structure coding scheme is the secret to success in QSAR studies. Depending on the problem at hand, 2D or 3D descriptors have to be chosen; the consideration of electronic effects might be crucial, conformational flexibility has to be of special concern. Artificial neural networks, both with unsupervised and with supervised learning schemes, are powerful tools for establishing relationships between structure and physical, chemical, or biological properties. The EROS system for the simulation of chemical reactions is briefly presented and its application to the degradation of s-triazine herbicides is shown. It is further shown how the simulation of chemical reactions can be combined with the simulation of infrared spectra for the efficient identification of the structure of degradation products.
- Addresses
- Computer-Chemie-Centrum and Institute of Organic Chemistry, University of Erlangen-Nuremberg, Erlangen, Germany.
- Autoren
- J Gasteiger
- S Bauerschmidt
- U Burkard
- MC Hemmer
- A Herwig
- A Von Homeyer
- R Höllering
- T Kleinöder
- T Kostka
- C Schwab
- P Selzer
- L Steinhauer
- DOI
- 10.1080/10629360290002253
- eISSN
- 1029-046X
- Externe Identifier
- PubMed Identifier: 12074394
- Open access
- false
- ISSN
- 1062-936X
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- SAR and QSAR in environmental research
- Schlüsselwörter
- Triazines
- Herbicides
- Infrared Rays
- Molecular Conformation
- Structure-Activity Relationship
- Decision Support Techniques
- Models, Chemical
- Forecasting
- Sprache
- eng
- Medium
- Paginierung
- 89 - 110
- Datum der Veröffentlichung
- 2002
- Status
- Published
- Datum der Datenerfassung
- 2002
- Titel
- Decision support systems for chemical structure representation, reaction modeling, and spectra simulation.
- Sub types
- Research Support, Non-U.S. Gov't
- Journal Article
- Ausgabe der Zeitschrift
- 13
Datenquelle: Europe PubMed Central
- Abstract
- The choice of an appropriate structure coding scheme is the secret to success in QSAR studies. Depending on the problem at hand, 2D or 3D descriptors have to be chosen; the consideration of electronic effects might be crucial, conformational flexibility has to be of special concern. Artificial neural networks, both with unsupervised and with supervised learning schemes, are powerful tools for establishing relationships between structure and physical, chemical, or biological properties. The EROS system for the simulation of chemical reactions is briefly presented and its application to the degradation of s-triazine herbicides is shown. It is further shown how the simulation of chemical reactions can be combined with the simulation of infrared spectra for the efficient identification of the structure of degradation products.
- Autoren
- J Gasteiger
- S Bauerschmidt
- U Burkard
- MC Hemmer
- A Herwig
- A Von Homeyer
- R Höllering
- T Kleinöder
- T Kostka
- C Schwab
- P Selzer
- L Steinhauer
- Autoren-URL
- https://www.ncbi.nlm.nih.gov/pubmed/12074394
- DOI
- 10.1080/10629360290002253
- ISSN
- 1062-936X
- Ausgabe der Veröffentlichung
- 1
- Zeitschrift
- SAR QSAR Environ Res
- Schlüsselwörter
- Decision Support Techniques
- Forecasting
- Herbicides
- Infrared Rays
- Models, Chemical
- Molecular Conformation
- Structure-Activity Relationship
- Triazines
- Sprache
- eng
- Country
- England
- Paginierung
- 89 - 110
- Datum der Veröffentlichung
- 2002
- Status
- Published
- Datum, an dem der Datensatz öffentlich gemacht wurde
- 2002
- Titel
- Decision support systems for chemical structure representation, reaction modeling, and spectra simulation.
- Sub types
- Journal Article
- Research Support, Non-U.S. Gov't
- Ausgabe der Zeitschrift
- 13
Datenquelle: PubMed
- Beziehungen:
-