An acute fish toxicity model was constructed on the basis of a wide series of experimental data for guppy. The Multiple Computer-Automated Structure Evaluation program was used to construct the model. The created model possesses very good predictive ability. It can correctly predict acute toxicity f
MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program
β Scribed by Klopman, Gilles
- Book ID
- 112185392
- Publisher
- John Wiley and Sons
- Year
- 1992
- Tongue
- English
- Weight
- 831 KB
- Volume
- 11
- Category
- Article
- ISSN
- 1611-020X
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A Computer Automated Structure Evaluation (CASE j approach to the calculation of partition coefficient (log P ) has been developed. A linear regression equation was obtained linking the log P value of molecules to some of their fragments as identified by a CASE analysis. The relationship was obtaine
## Abstract We applied the Multiple Computer Automated Structure Evaluation (MultiβCASE) program to the analysis of the relationship between the structure of 2464 organic acids and their (first) p__K__~__a__~ values. By using the selfβcreated expert dictionary of molecular attributes pertinent to a