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Computational Approaches for Predicting the Toxicity of Chemicals

National Capital Area Chapter

Society of Toxicology

Fall Symposium

December 11, 2000

Lister Hill Auditorium

National Library of Medicine

Bethesda, Maryland

We are grateful to the Association of Government Toxicologists for co-sponsoring today’s symposium.

NCAC-SOT Fall Symposium

December 11, 2000

This symposium will present new approaches for predicting biological activity and toxicological properties of chemicals.  It will also facilitate discussion between scientists who are developing new models and those who would potentially use them.  These tools have potential application for product development, screening of large numbers of untested chemicals, and for setting priorities for more in-depth testing.  Model development helps to identify structural features of molecules that are related to biological activity and toxicity.  Such information helps to identify research that would further improve the predictiveness of models.

7:45–8:30      Registration

8:30–8:40      Welcome and opening comments

Bernard A. Schwetz, DVM, Ph.D.

President-Elect, NCAC-SOT

Acting Deputy Commissioner

Food and Drug Administration

8:40–9:20      The Future of Computer-Based Toxicity Prediction: Mechanism-Based Models vs. Information Mining Approaches

Ann Richard, Ph.D.

Environmental Protection Agency

9:20–10:20    Uses and Limitations of Currenent Correlative/Rule-based, 2D, in Silico Programs for Estimating  Chemical Toxicity

    Edwin Matthews, Ph.D.

    Food and Drug Administration

10:20–10:40  Break

10:40–11:10  Drug discovery models

Dale Johnson, Ph.D.

ddplatform, LLC

11:10–11:40 Predicting metabolite formation and toxicity

John D. Walker,

Environmental Protection Agency

11:40–12:00  Discussion

12:00–1:30    Lunch (on your own)

Annual Business Meeting for NCAC-SOT members

The Boston Room, NIH Natcher Center Cafeteria

-buy your lunch and join us

1:30–2:00      Applying a Toxicology Knowledge Base to Estimate Potential Toxicity

  Joseph Contrera, Ph.D.

Food and Drug Administration

2:00–2:50      New receptor binding/mechanistic models

   --Computational approaches

Weeda Tong, Ph.D.

ROW

   --Biological uses (estrogen/androgen)

Dan Sheehan, Ph.D.

Food and Drug Administration

2:50–4:50      Regulatory and industry applications and limitations

   --FDA experiences

Mitch Cheeseman, Ph.D.

Food and Drug Administration

--“What can we predict and what is the value of these predictions?”

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Marion Anders, Ph.D.

University of Rochester

   --Future directions

James MacGregor, Ph.D.

Food and Drug Administration

4:50–5:00      Closing comments

Bernard A. Schwetz, DVM, Ph.D.

Food and Drug Administration

 

 

 

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