(quantitative) structure-activity relationships (q)sar
DESCRIPTION
(Quantitative) Structure-Activity Relationships (Q)SAR. Why QSAR. Safety evaluation Alternative testing methods High throughput, efficiency Predictive value. What is QSAR. In silico toxicity testing “Machine learning” method Pattern recognition. Applications. - PowerPoint PPT PresentationTRANSCRIPT
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(Quantitative) Structure-Activity Relationships
(Q)SAR
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Why QSAR
• Safety evaluation
• Alternative testing methods
• High throughput, efficiency
• Predictive value
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What is QSAR
• In silico toxicity testing
• “Machine learning” method
• Pattern recognition
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Applications
• Drug discovery - mechanism based design
• Drug development - efficacy/toxicity
• Environmental toxicity - human and wildlife
• Environmental fate - accumulation, biodegradation, photodegradation, etc
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Categories of chemicals
• Drugs: agonists, antagonists, inhibitors of specific molecules
• POPs• Endocrine disruptors• Carcinogens• Narcotics in aquatic environment• Pesticides• Neurotoxins
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Mutagenicity
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Other in vitro tests
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Mutagenicity in vivo
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Carcinogenicity
FDA Cancer Male Rat CommercialCDER Proprietary MRFDA Cancer Female RatCDER Proprietary FRFDA Cancer Male MouseCDER Proprietary MMFDA Cancer Female MouseCDER Proprietary FM
CPDB Rat TD50 mg/kg DK-EPACPDB Mouse TD50 mg/kgCPDB Liver Specific (Rat or Mouse)
To open the database, visit http://ecbqsar.jrc.it
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Tamura 2003 OP pesticides and androgen receptor
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Structure analogues of non-steroidal antiandrogens
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Testosterone antagonism by methylparathion and ethylfenitrothion
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Structure alignment of DHT and fenitrothion in receptor binding site
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Androgen receptor conformation and
critical residues for ligand interaction