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References (12)
-
J. Fentem, G. Archer, M. Balls, P. Botham, R. Curren, L. Earl, D. Esdaile, Hermann-Georg Holzhütter, M. Liebsch (1998)
The ECVAM International Validation Study on In Vitro Tests for Skin Corrosivity. 2. Results and Evaluation by the Management Team.Toxicology in vitro : an international journal published in association with BIBRA, 12 4
-
D. Weininger (1988)
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesJ. Chem. Inf. Comput. Sci., 28
-
H. Becker (1961)
Einführung in die Elektronentheorie organisch-chemischer Reaktionen -
O. Silva, M. Cottin, N. Dami, Roland Roguet, Philippe Catroux, A. Toufic, C. Sicard, K. Dossou, I. Gerner, E. Schlede, Horst Spielmann, K. Gupta, Richard Hill (1997)
Evaluation of eye irritation potential: statistical analysis and tier testing strategies.Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association, 35 1
-
M. Barratt, J. Castell, M. Chamberlain, R. Combes, J. Dearden, J. Fentem, I. Gerner, A. Giuliani, T. Gray, D. Livingstone, W. Provan, F. Rutten, H. Verhaar, P. Zbinden (1995)
The Integrated Use of Alternative Approaches for Predicting Toxic HazardAlternatives to Laboratory Animals, 23
-
Peter Murray-Rust (1997)
Chemical Markup Language: A Simple Introduction to Structured DocumentsWorld Wide Web J., 2
-
Peter Murray-Rust (1997)
Chemical markup languageWorld Wide Web, 2
-
H. Spielmann, M. Liebsch, Sabine Kalweit, F. Moldenhauer, T. Wirnsberger, Hermann-Georg Holzhütter, B. Schneider, S. Glaser, I. Gerner, W. Pape, R. Kreiling, K. Krauser, H. Miltenburger, W. Steiling, Nils Luepke, N. Müller, H. Kreuzer, P. Mürmann, Jochen Spengler, E. Bertram-Neis, B. Siegemund, F. Wiebel (1996)
Results of a Validation Study in Germany on Two in Vitro Alternatives to the Draize Eye Irritation Test, the HET-CAM Test and the 3T3 NRU Cytotoxicity TestAlternatives to Laboratory Animals, 24
-
Stephan Zinke, I. Gerner, Gabriele Graetschel, Eva Schlede (2000)
Local Irritation/Corrosion Testing Strategies: Development of a Decision Support System for the Introduction of Alternative MethodsAlternatives to Laboratory Animals, 28
-
H. Rosenkranz, Y. Zhang, G. Klopman (1998)
The Development and Characterisation of a Structure-activity Relationship Model of the Draize Eye Irritation Test.Alternatives to laboratory animals : ATLA, 26 6
-
I. Gerner, Gabriele Graetschel, Jürgen Kahl, E. Schlede (2000)
Development of a Decision Support System for the Introduction of Alternative Methods into Local Irritancy/Corrosivity Testing Strategies. Development of a Relational DatabaseAlternatives to Laboratory Animals, 28
-
I. Gerner, Stephan Zinke, Gabriele Graetschel, Eva Schlede (2000)
Development of a Decision Support System for the Introduction of Alternative Methods into Local Irritancy/Corrosivity Testing Strategies. Creation of Fundamental Rules for a Decision Support SystemAlternatives to Laboratory Animals, 28
- Publisher
- SAGE
- Copyright
- © 2000 Fund for the Replacement of Animals in Medical Experiments
- ISSN
- 0261-1929
- eISSN
- 2632-3559
- DOI
- 10.1177/026119290002800408
- Publisher site
- See Article on Publisher Site
Abstract
A computer-based method is presented for the analysis and interpretation of structural formulae characterising chemical molecules. This method was developed to enable a computer to identify substructures of chemical molecules that are relevant in the context of specific toxicological questions. The new computer-based structure-examination method was used to develop the “structure” parts of several electronic structure-activity relationship models (SAR models) for analysing and interpreting the structural formula of a chemical from its one-dimensional representation, by applying recursive principles and identifying partial isomorphic graphs. The structure-examination method is designed as part of an open-endpoint procedure to be used in expert systems, and could be applied in the construction of SAR models for almost all toxicological endpoints. The system was satisfactorily tested by identifying substructures relevant to severely damaging effects on skin and eyes.
Journal
Alternatives to Laboratory Animals – SAGE
Published: Jul 1, 2000