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BioAssay: AID 168703

Inhibition of Rana pipiens muscle activity.

The application of computational techniques to medicinal chemistry is growing at a tremendous rate. Quantitative structure-activity relationships (QSAR), which relate biological and toxicological activities to structural features, have been employed widely to correlate structure to activity. A difficulty of this approach has been nonuniformity of parameter sets and the inability to examine more ..
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 Tested Compounds
 Tested Compounds
All(21)
 
 
Unspecified(21)
 
 
 Tested Substances
 Tested Substances
All(21)
 
 
Unspecified(21)
 
 
 Related BioAssays
 Related BioAssays
AID: 168703
Data Source: ChEMBL (165972)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-21
Modify Date: 2013-04-30

Data Table ( Complete ):           All
Tested Compounds:
Description:
Title: Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices.

Abstract: The application of computational techniques to medicinal chemistry is growing at a tremendous rate. Quantitative structure-activity relationships (QSAR), which relate biological and toxicological activities to structural features, have been employed widely to correlate structure to activity. A difficulty of this approach has been nonuniformity of parameter sets and the inability to examine contributions across properties and data sets. Linear solvation energy relationships (LSER) developed by Kamlet and Taft circumvent many of the difficulties and successfully utilize a single set of parameters for a wide range of physical, chemical, and biological properties. We have replaced the LSER solvato-chromatic parameters with theoretically determined parameters to permit better a priori prediction of properties. Comparison of the two parameter sets for five biological activities is presented, showing the excellent fit of the theoretically determined parameters.
(PMID: 2033592)
Comment
Putative Target:

ChEMBL Target ID: 50496
Target Type: ORGANISM
Pref Name: Rana pipiens
Organism: Rana pipiens
Tax ID: 8404
Confidence: Target assigned is non-molecular
Relationship Type: Non-molecular target assigned
Categorized Comment
ChEMBL Assay Type: Functional

ChEMBL Assay Data Source: Scientific Literature

Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1Log MBC activity commentLog MBC activity commentString
2Log MBC standard flagLog MBC standard flagInteger
3Log MBC qualifierLog MBC qualifierString
4Log MBC published valueLog MBC published valueFloat
5Log MBC standard valueLog MBC standard valueFloat

Data Table (Concise)
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