COMPUTATIONAL METHODS IN TOXICOLOGY
April 20-22, 1998
Holiday Inn/I-675
Dayton, Ohio, USA

7:00pm - 9:00pm

Registration

8:00am - 9:00am

Registration (Complimentary coffee, cookies, donuts)

9:00am - 9:15am

Welcome by Organizers

Morning Session (Amphitheatre) -- Chair: John Frazier, AFRL/HEST

9:15pm - 10:00pm

Romualdo Benigni - Institute Superiore di Sanita, Rome, Italy.

• Structure-Activity Relationship in carcinogenesis and mutagenesis: What is their true role and value?

10:00am - 10:45am

James Devillers - Centre de Traitement de l'Information Scientifique, Lyon, France.

• Use of Intercommunicating Hybrid Systems in QSAR.

10:45am - 11:00am

Coffee Break

11:00am - 11:45am

Peter C Jurs and Donald V. Eldred - Penn State University, University Park, Pennsylvania.

• Prediction of Chemical or Biological Properties of Organic Compounds from Molecular Structure

11:45am - 12:30pm

Milan Randic and Subhash Basak -- Drake University, Des Mointes, Iowa, and University of Minnesota, Duluth.

• On Construction of Optimal Molecular Descriptors

12:30pm - 1:30pm

Lunch Break

Afternoon Session (Amphitheatre) -- Chair: Ruth Pachter, AFRL/MLPJ

1:30pm - 2:15pm

Paul Seybold - Wright State University, Dayton, Ohio

• Explorations of Structure-Property Relations

2:15pm - 3:00pm

Subhash Basak - University of Minnesota, Minneapolis, Minnesota

• Use of computational methods in predicting potential toxicity of chemicals

3:00pm - 3:15pm

Coffee Break

3:15pm - 4:00pm

Douglas J. Klein - Texas A&M University, Galveston, Texas.

• Chemical Sub-Structural Cluster Expansions for Molecular Properties.

4:00pm - 4:45pm

Alex Tropsha - University of North Carolina, Chapel Hill, North Carolina.

• The Development and Comparative Analysis of Variable Selection QSAR Methods.

4:45pm - 5:00pm

Organizational Matters

7:00pm - 9:00pm

Dinner

8:30am - 9:00am

Complimentary coffee, cookies, donuts

9:00am - 9:15am

Welcome by Organizers

Morning Session (Amphitheatre) -- Chair: Kevin Geiss, AFRL/HEST

9:15am - 10:00am

Edwin Matthews - FDA/CDER/OTR/RRAP, Rockville, Maryland.

• Construction of Toxicology Databases and SAR Software at FDA/CDER

10:00am - 10:45am

Doug Bristol - NIH/NIEHS Research Triangle Park, North Carolina.

• ToxicoInformatics Predicts Chemical Carcinogenesis and Indicates Mechanistic Pathways

10:45am - 11:00am

Coffee Break

11:00am - 11:45am

Ann Richard - EPA, Durham, North Carolina

• Beyond Toxicity Prediction: SAR as a Means For Inquiry Into Mechanism.

11:45am - 12:30pm

K.L.E. Kaiser -- National Water Research Institute, Burlington, Ontario

• Neural network modeling of toxicity data with molecular indicator variables and physico-chemical bulk parameters

12:30pm - 1:30pm

Lunch Break

Afternoon Session (Amphitheatre) -- Chair: Jan Labanowski, ASC/ARL/OSC

1:30pm- 2:15pm

William C. Herndon, Hung-Ta Chen, Gabrielle Rum, and Yumei Zhang - University of Texas, El Paso, Texas.

• QSAR Case Studies Using a Generalized MODL for Molecular Similarity Analysis: (1) Antimalarial Activities of Phenanthrene - (Alkylamino)Carbinols, (2) Carcinogenic Activities of Polycyclic Aromatic Hydrocarbons.

2:15pm - 3:00pm

Bob Lipnick - EPA, Washington, DC.

• Correlative vs Mechanistic QSAR Models for Review of Industrial Chemicals Under TSCA.

3:00pm - 3:15pm

Coffee Break

3:15pm - 4:00pm

Herb Rosenkranz - University of Pittsburgh, Pittsburgh, Pennsylvania.

• SAR Model Development, Characterization and Application

4:00pm - 4:45pm

Nigel Greene - LHASA, Leeds, United Kingdom.

• Expert Computer Systems for Toxicity and Metabolism Prediction

4:45pm - 5:00pm

Organizational Matters

5:00pm - 7:00pm

Poster Session and Software Demonstration (refreshments provided by organizers).

• Subhash C. Basak, Gregory D. Grunwald and Brian D. Gute - Predicting mode of action toxicity from structure: A hierarchical approach.
• I. B. Bersuker, S. Bahceci, J. E. Boggs and R. S. Pearlman - A novel Electron-Conformational Approach to Molecular Modeling for QSAR by Identification of the Pharmacophore and Anti-Pharmacophore
• Yu Chen, Li Xing, William J. Welsh, Weida Tong, Roger Perkins, and Daniel Sheehan - A QSAR Study of the Binding of Suspected Endocrine Disrupting Compounds (EDCs) to the Estrogen Receptor
• J. Devillers - Estimating Octanol-Water Partition Coefficients with an Autocorrelation / Neural Network Model
• J. Devillers - Predicting the toxicity of Chemicals to Luminescent Bacteria
• Meiyun Fan, Christine Byrd, Cesar M. Compadre, and R. Lilia Compadre - Comparative Molecular Field Analysis of Nitroaromatic Mutagenicity in Salmonella Typhimurium TA98 and TA100 With and Without S9 Activation.
• Xiaofeng Guo and M. Randic - Trees with the Same Topological Index JJ
• Paul E. Gurba, Marc E. Parham, Joseph R. Votano - Comparison of QSAR Models Developed for Acute Oral Toxicity (LD₅₀) by Regression and Neural Network Techniques.
• B. D. Gute, G.D. Grunwald, and S.C. Basak - A Hierarchical Approach to Predictive Toxicology using Computed Molecular Descriptors.
• James P. Hickey - Use of Linear Solvation Energy Relationship (LSER) to Estimate Metal Baseline Aquatic Toxicity.
• K.L.E. Kaiser, Stefan P. Niculescu, Katherine M. Gough - Neural network modeling of Vibrio fischeri and fathead minnow acute toxicity data with molecular indicator variables and physico-chemical bulk parameters.
• Yvonne C. Martin, Mark-Eugene Duban, Mark G. Bures Comparison of Commercially Available Programs for Calculating Octanol-Water LogP.
• William E. White - QSAR of Phosphorus Fluoridates: Toxicity vs Reactivity

8:00am - 8:30am

Complimentary coffee, cookies, donuts

8:30am - 8:45am

Welcome by Organizers

Morning Session (Ballroom A & B) -- Chair: Steven Trohalaki, AFRL/MLPJ

8:45am - 9:30am

Marilin Arnott - LogiChem Inc., Boyertown, Pennsylvania.

• Mechanism-Based Prediction of Carcinogenic Potential of Chemicals: The OncoLogic^®

9:30am - 10:15am

Ed Thompson - Procter & Gamble, Cincinnati, Ohio.

• The use of substructure search and relational databases for examining the carcinogenic potential of chemicals.

10:15am - 10:30am

Coffee Break

10:30am - 12:00am

Discussion Session. Discussion Leaders: John Frazer & Ruth Pachter AFRL, WPAFB.

• Rosenkranz - How do we deal with the diversity of chemicals faced by US Air Force toxicologists?
• Thompson - Are the databases adequate for the questions we are asking?
• Jurs - Are the available tools and methods for building (Q)SARs adequate for future needs?
• Bristol - How well does commercial off the shelf software fulfill current needs in toxicity predictions?
• Kozumbo - How should the US Air Force invest its resources to tackle prediction of chemical toxicity using computational methods?

12:00am

Adjourn

1:30pm - 3:30pm

Guided Tour of Aeronautical Systems Center (Major Shared Resource Center for High Performance Computing) (US Citizenship or Permanent Resident Status required)