6 Mode-of-Action-Guided, Molecular …
113
16. ICCVAM (Interagency Coordinating Committee on the Validation of Alternative Methods)
(2012) Biennial progress report 2010–2011, NIH Publication No. 12-7873. Research Triangle
Park, NC
17. ICCVAM (Interagency Coordinating Committee on the Validation of Alternative Methods)
(2014) Biennial Progress Report 2012-2013. Research Triangle Park, NC
18. OECD (Organization for Economic Co-operation and Development) (2013) Guidance document on developing and assessing adverse outcome pathways. OECD environment, health and
safety publications—series on testing and assessment, No. 184. Paris, France
19. Tice RR, Austin CP, Kavlock RJ, Bucher JR (2013) Improving the human hazard characterization of chemicals: a Tox21 update. Environ Health Perspect 121:756–765. https://doi.org/
10.1289/ehp.1205784
20. Kavlock R, Chandler K, Houck K et al (2012) Update on EPA’s ToxCast program: providing
high throughput decision support tools for chemical risk management. Chem Res Toxicol
25:1287–1302. https://doi.org/10.1021/tx3000939
21. COACH Consortium (2015) Mechanism-based methods for improved toxicity testing,
SEURAT-1 Annual Report, Vol 5
22. Seidle T, Spielmann H (2012) Alternative testing strategies progress report 2012 and AXLR8-3
workshop report on a ‘Roadmap to next generation safety testing under horizon 2020’. Berlin,
Germany
23. Zhang C, Zhao Z, Abdul Rahim NA et al (2009) Towards a human-on-chip: culturing multiple cell types on a chip with compartmentalized microenvironments. Lab Chip 9:3185–3192.
https://doi.org/10.1039/b915147h
24. Bouhifd M, Andersen ME, Baghdikian C et al (2015) The human toxome project. Altex
32:112–124. https://doi.org/10.14573/altex.1502091
25. Shah I, Wambaugh J (2010) Virtual tissues in toxicology. J Toxicol Environ Heal Part B
13:314–328. https://doi.org/10.1080/10937404.2010.483948
26. Sanz Leon P, Knock SA, Woodman MM et al (2013) The virtual brain: a simulator of primate
brain network dynamics. Front Neuroinform 7:10. https://doi.org/10.3389/fninf.2013.00010
27. Allen TEH, Goodman JM, Gutsell S, Russell PJ (2014) Defining molecular initiating events in
the adverse outcome pathway framework for risk assessment. Chem Res Toxicol 27:2100–2112.
https://doi.org/10.1021/tx500345j
28. Ankley GT, Bennett RS, Erickson RJ et al (2010) Adverse outcome pathways: a conceptual
framework to support ecotoxicology research and risk assessment. Environ Toxicol Chem
29:730–741. https://doi.org/10.1002/etc.34
29. Cherkasov A, Muratov EN, Fourches D et al (2014) QSAR modeling: where have you been?
Where are you going to? J Med Chem 57:4977–5010. https://doi.org/10.1021/jm4004285
30. Daston G, Knight DJ, Schwarz M et al (2015) SEURAT: safety evaluation ultimately replacing
animal testing–recommendations for future research in the field of predictive toxicology. Arch
Toxicol 89:15–23. https://doi.org/10.1007/s00204-014-1421-5
31. Mav D, Shah RR, Howard BE et al (2018) A hybrid gene selection approach to create the S1500
+ targeted gene sets for use in high-throughput transcriptomics. PLoS ONE 13:e0191105.
https://doi.org/10.1371/journal.pone.0191105
32. Benigni R, Netzena TI, Benfenati E et al (2007) The expanding role of predictive toxicology:
an update on the (Q)SAR models for mutagens and carcinogens. J Environ Sci Heal Part C
25:53–97. https://doi.org/10.1080/10590500701201828
33. Sturla SJ, Boobis AR, FitzGerald RE et al (2014) Systems toxicology: from basic research to
risk assessment. Chem Res Toxicol 27:314–329. https://doi.org/10.1021/tx400410s
34. Kitchen DB, Decornez H, Furr JR, Bajorath J (2004) Docking and scoring in virtual screening
for drug discovery: methods and applications. Nat Rev Drug Discov 3:935–949. https://doi.
org/10.1038/nrd1549
35. Meng X-Y, Zhang H-X, Mezei M, Cui M (2011) Molecular docking: a powerful approach for
structure-based drug discovery. Curr Comput Aided Drug Des 7:146–157
36. Morris GM, Lim-Wilby M (2008) Molecular docking. Methods Mol Biol 443:365–382. https://
doi.org/10.1007/978-1-59745-177-2_19
113
16. ICCVAM (Interagency Coordinating Committee on the Validation of Alternative Methods)
(2012) Biennial progress report 2010–2011, NIH Publication No. 12-7873. Research Triangle
Park, NC
17. ICCVAM (Interagency Coordinating Committee on the Validation of Alternative Methods)
(2014) Biennial Progress Report 2012-2013. Research Triangle Park, NC
18. OECD (Organization for Economic Co-operation and Development) (2013) Guidance document on developing and assessing adverse outcome pathways. OECD environment, health and
safety publications—series on testing and assessment, No. 184. Paris, France
19. Tice RR, Austin CP, Kavlock RJ, Bucher JR (2013) Improving the human hazard characterization of chemicals: a Tox21 update. Environ Health Perspect 121:756–765. https://doi.org/
10.1289/ehp.1205784
20. Kavlock R, Chandler K, Houck K et al (2012) Update on EPA’s ToxCast program: providing
high throughput decision support tools for chemical risk management. Chem Res Toxicol
25:1287–1302. https://doi.org/10.1021/tx3000939
21. COACH Consortium (2015) Mechanism-based methods for improved toxicity testing,
SEURAT-1 Annual Report, Vol 5
22. Seidle T, Spielmann H (2012) Alternative testing strategies progress report 2012 and AXLR8-3
workshop report on a ‘Roadmap to next generation safety testing under horizon 2020’. Berlin,
Germany
23. Zhang C, Zhao Z, Abdul Rahim NA et al (2009) Towards a human-on-chip: culturing multiple cell types on a chip with compartmentalized microenvironments. Lab Chip 9:3185–3192.
https://doi.org/10.1039/b915147h
24. Bouhifd M, Andersen ME, Baghdikian C et al (2015) The human toxome project. Altex
32:112–124. https://doi.org/10.14573/altex.1502091
25. Shah I, Wambaugh J (2010) Virtual tissues in toxicology. J Toxicol Environ Heal Part B
13:314–328. https://doi.org/10.1080/10937404.2010.483948
26. Sanz Leon P, Knock SA, Woodman MM et al (2013) The virtual brain: a simulator of primate
brain network dynamics. Front Neuroinform 7:10. https://doi.org/10.3389/fninf.2013.00010
27. Allen TEH, Goodman JM, Gutsell S, Russell PJ (2014) Defining molecular initiating events in
the adverse outcome pathway framework for risk assessment. Chem Res Toxicol 27:2100–2112.
https://doi.org/10.1021/tx500345j
28. Ankley GT, Bennett RS, Erickson RJ et al (2010) Adverse outcome pathways: a conceptual
framework to support ecotoxicology research and risk assessment. Environ Toxicol Chem
29:730–741. https://doi.org/10.1002/etc.34
29. Cherkasov A, Muratov EN, Fourches D et al (2014) QSAR modeling: where have you been?
Where are you going to? J Med Chem 57:4977–5010. https://doi.org/10.1021/jm4004285
30. Daston G, Knight DJ, Schwarz M et al (2015) SEURAT: safety evaluation ultimately replacing
animal testing–recommendations for future research in the field of predictive toxicology. Arch
Toxicol 89:15–23. https://doi.org/10.1007/s00204-014-1421-5
31. Mav D, Shah RR, Howard BE et al (2018) A hybrid gene selection approach to create the S1500
+ targeted gene sets for use in high-throughput transcriptomics. PLoS ONE 13:e0191105.
https://doi.org/10.1371/journal.pone.0191105
32. Benigni R, Netzena TI, Benfenati E et al (2007) The expanding role of predictive toxicology:
an update on the (Q)SAR models for mutagens and carcinogens. J Environ Sci Heal Part C
25:53–97. https://doi.org/10.1080/10590500701201828
33. Sturla SJ, Boobis AR, FitzGerald RE et al (2014) Systems toxicology: from basic research to
risk assessment. Chem Res Toxicol 27:314–329. https://doi.org/10.1021/tx400410s
34. Kitchen DB, Decornez H, Furr JR, Bajorath J (2004) Docking and scoring in virtual screening
for drug discovery: methods and applications. Nat Rev Drug Discov 3:935–949. https://doi.
org/10.1038/nrd1549
35. Meng X-Y, Zhang H-X, Mezei M, Cui M (2011) Molecular docking: a powerful approach for
structure-based drug discovery. Curr Comput Aided Drug Des 7:146–157
36. Morris GM, Lim-Wilby M (2008) Molecular docking. Methods Mol Biol 443:365–382. https://
doi.org/10.1007/978-1-59745-177-2_19