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BioAssay: AID 101345

Toxicity determined using Golden Orfe Fish Test

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(29)
 
 
Unspecified(29)
 
 
 Tested Substances
 Tested Substances
All(29)
 
 
Unspecified(29)
 
 
 Related BioAssays
 Related BioAssays
AID: 101345
Data Source: ChEMBL (98539)
BioAssay Type: Confirmatory, Concentration-Response Relationship Observed
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-21
Modify Date: 2014-05-19

Data Table ( Complete ):           View All Data
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: 22224
Target Type: ADMET
Pref Name: ADMET
Confidence: Default value - Target unknown or has yet to be assigned
Relationship Type: Default value - Target has yet to be curated
Categorized Comment
Assay Type: ADME

Assay Data Source: Scientific Literature

Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1LC50*LC50 PubChem standard valueFloatμM
2LC50 activity commentLC50 activity commentString
3LC50 standard flagLC50 standard flagInteger
4LC50 qualifierLC50 qualifierString
5LC50 published valueLC50 published valueFloat
6LC50 standard valueLC50 standard valueFloatnM
7LC50 data validityLC50 data validityString

* Activity Concentration.

Data Table (Concise)
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