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(Quantitative) Structure-Activity Relationships (Q)SAR

(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.

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(Quantitative) Structure-Activity Relationships (Q)SAR

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  1. (Quantitative) Structure-Activity Relationships(Q)SAR

  2. Why QSAR • Safety evaluation • Alternative testing methods • High throughput, efficiency • Predictive value

  3. What is QSAR • In silico toxicity testing • “Machine learning” method • Pattern recognition

  4. Applications • Drug discovery - mechanism based design • Drug development - efficacy/toxicity • Environmental toxicity - human and wildlife • Environmental fate - accumulation, biodegradation, photodegradation, etc

  5. Categories of chemicals • Drugs: agonists, antagonists, inhibitors of specific molecules • POPs • Endocrine disruptors • Carcinogens • Narcotics in aquatic environment • Pesticides • Neurotoxins

  6. Mutagenicity

  7. Other in vitro tests

  8. Mutagenicity in vivo

  9. Carcinogenicity FDA Cancer Male Rat Commercial CDER Proprietary MR FDA Cancer Female Rat CDER Proprietary FR FDA Cancer Male Mouse CDER Proprietary MM FDA Cancer Female Mouse CDER Proprietary FM CPDB Rat TD50 mg/kg DK-EPA CPDB Mouse TD50 mg/kg CPDB Liver Specific (Rat or Mouse) To open the database, visit http://ecbqsar.jrc.it

  10. Tamura 2003 OP pesticides and androgen receptor

  11. Structure analogues of non-steroidal antiandrogens

  12. Testosterone antagonism by methylparathion and ethylfenitrothion

  13. Structure alignment of DHT and fenitrothion in receptor binding site

  14. Androgen receptor conformation and critical residues for ligand interaction

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