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

19. Mutagenicity

20. Other in vitro tests

21. Mutagenicity in vivo

22. Carcinogenicity FDA Cancer Male RatCommercial 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/kgDK-EPA CPDB Mouse TD50 mg/kg CPDB Liver Specific (Rat or Mouse) To open the database, visit http://ecbqsar.jrc.ithttp://ecbqsar.jrc.it

23. Tamura 2003 OP pesticides and androgen receptor

24. Structure analogues of non-steroidal antiandrogens

26. Testosterone antagonism by methylparathion and ethylfenitrothion

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

29. Androgen receptor conformation and critical residues for ligand interaction