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BioAssay: AID 212400

Toxicity determined using Tadpole Narcosis 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(41)
 
 
Unspecified(41)
 
 
 Tested Substances
 Tested Substances
All(41)
 
 
Unspecified(41)
 
 
 Related BioAssays
 Related BioAssays
AID: 212400
Data Source: ChEMBL (209718)
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 - additional comments and annotations
From ChEMBL:
Assay Type: ADME
Assay Data Source: Scientific Literature
Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1Log C activity commentLog C activity commentString
2Log C standard flagLog C standard flagInteger
3Log C qualifierLog C qualifierString
4Log C published valueLog C published valueFloat
5Log C standard valueLog C standard valueFloat

Data Table (Concise)
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