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BioAssay: AID 433903

Hepatotoxicity in mouse assessed as carcinogenic potency

A dataset comprising 55 chemicals with hepatocarcinogenic potency indices was collected from the Carcinogenic Potency Database with the aim of developing QSAR models enabling prediction of the above unwanted property for New Chemical Entities. The dataset was rationally split into training and test sets by means of a sphere-exclusion type algorithm. Among the many algorithms explored to search more ..
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 Tested Compounds
 Tested Compounds
All(54)
 
 
Unspecified(54)
 
 
 Tested Substances
 Tested Substances
All(54)
 
 
Unspecified(54)
 
 
AID: 433903
Data Source: ChEMBL (585247)
Depositor Category: Literature, Extracted
BioAssay Version:
Deposit Date: 2010-05-26
Modify Date: 2013-05-11

Data Table ( Complete ):           All
Tested Compounds:
Description:
Title: Development of QSAR models for predicting hepatocarcinogenic toxicity of chemicals.

Abstract: A dataset comprising 55 chemicals with hepatocarcinogenic potency indices was collected from the Carcinogenic Potency Database with the aim of developing QSAR models enabling prediction of the above unwanted property for New Chemical Entities. The dataset was rationally split into training and test sets by means of a sphere-exclusion type algorithm. Among the many algorithms explored to search regression models, only a Support Vector Machine (SVM) method led to a QSAR model, which was proved to pass rigorous validation criteria, in accordance with the OECD guidelines. The proposed model is capable to explain the hepatocarcinogenic toxicity and could be exploited for predicting this property for chemicals at the early stage of their development, so optimizing resources and reducing animal testing.
(PMID: 19272677)
Comment
Putative Target:

ChEMBL Target ID: 50594
Target Type: ORGANISM
Pref Name: Mus musculus
Organism: Mus musculus
Tax ID: 10090
Confidence: Target assigned is non-molecular
Relationship Type: Non-molecular target assigned
Categorized Comment
ChEMBL Assay Type: ADMET

ChEMBL Assay Data Source: Scientific Literature

Result Definitions
TIDNameDescriptionHistogramTypeUnit
OutcomeThe BioAssay activity outcomeOutcome
1pTD50 activity commentpTD50 activity commentString
2pTD50 standard flagpTD50 standard flagInteger
3pTD50 qualifierpTD50 qualifierString
4pTD50 published valuepTD50 published valueFloat
5pTD50 standard valuepTD50 standard valueFloat

Data Table (Concise)
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