Home banner
Divider
A-Z Index

Quick way to the find the information that you need...

More button
Register with FRAME

Although you do not need to register, any information you provide will be confidential and used only by FRAME to improve the website

Register button
Account Login
Forgot password?

ATLA - ISI
The Journal

 

Alternatives to Laboratory Animals - ATLA

Download latest issue button Download back issues button Subscribe to ATLA
Contact Us

Tel icon

Tel: +44 (0)115 9584740


Tel icon

Fax: +44 (0)115 9503570

Make an Enquiry

A Computer-Based Structure-Activity Relationship Method for Predicting the Toxic Effects of Organic Chemicals from Onedimensional Representations of their Molecular Structures


Stephan Zinke and Ingrid Gerner

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 onedimensional 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.