ebCTC - EOHSI - DIMACS Workshop 2007

SYSTEMS TOXICOLOGY:
Multiscale Modeling of Environmental Impacts on Bionetworks

April 26-27: This workshop focused on computational methods and tools for modeling the interactions of biomolecules and bionetworks with environmental agents at the genomic/transcriptomic, proteomic, metabonomic, cytomic, and physiomic levels with the objective of improving methods for risk analysis.

In addition to oral/visual presentations, a poster session was presented during the lunch break, with ebCTC scientists discussing their work and answering questions. Presentation and poster abstracts in a printable booklet are available for download. (1092 kb PDF)

The workshop agenda included the following presentations:

1. Keynote Address: Systems Toxicology at USEPA
   Jerry Blancato, USEPA
2. Overview Presentation: An Integrative Framework for Systems Toxicology
   Panos G. Georgopoulos, UMDNJ-RWJMS
3. Dynamics of Small Molecules: Cheminformatics Tools for Predictive Toxicology
   William J. Welsh, UMDNJ-RWJMS
4. Dynamics of Macromolecules: Optimization Methods and Tools for In Silico Proteomics
   Christodoulos A. Floudas, Princeton University
5. Dynamics of Bionetworks: Tools for Network Identification and High-Dimensional Data Analysis
   Genyuan Li and Xiaojiang Feng, Princeton University
6. Metabolic Engineering Methods for Systems Toxicology
   Marianthi Ierapetritou, Rutgers University
7. From ArrayTrack to ebTrack: Tools for Environmental Bioinformatics
   Weida Tong, USFDA-NCTR
8. Toxicogenomic Data and Methods for Risk Assessment: Case Studies
   Ioannis Androulakis, Rutgers University

  
Left: Bill Welsh, ebCTC Director presenting "Dynamics of Small Molecules: Cheminformatics Tools for Predictive Toxicology". Right: Panos Georgopoulos, ebCTC Associate Director, presenting "An Integrative Framework for Systems Toxicology".

  
ebCTC scientists and workshop participants at poster session

The workshop also included the following poster presentations:

1. Mechanistically Consistent PBTK Modeling Framework for Mixtures: Application to Toxic Metals
   A. Sasso, S. Isukapalli, P.G. Georgopoulos (UMDNJ-RWJMS)
2. Biologically Based Bayesian Reconstruction of Human Exposures from Biomarker Data: Application to Chlorpyrifos
   A. Sasso, S. Isukapalli, P.G.Georgopoulos (UMDNJ-RWJMS)
3. Progress in Development of the Shape Signatures Tool for Computational Toxicology
   D. Chekmarev, N. Ai, V. Kholodovych, S. Kortagere and W.J. Welsh (UMDNJ-RWJMS)
4. Structural Characteristics of the Pregnane X Receptor in Regulation of the Clearance Mechanism of Environmental Pollutants and Xenobiotic Chemicals
   V. Kholodovych1, M.M. Tabb2, B. Blumberg2, W.J. Welsh1 (1UMDNJ-RWJMS, 2University of California-Irvine)
5. Optimization Tools for the Identification of (I) Peptides and Proteins, and (II) Gene Clusters
   P.A. DiMaggio Jr., M.P. Tan, C.A. Floudas (Princeton University)
6. Protein Structure Prediction and De Novo Protein Design
   H.K. Fung, S.R. McAllister, R. Rajgaria, C.A. Floudas (Princeton University)
7. Reverse Engineering of Quantitative Bionetwork Architecture
   H. Rabitz, X. Feng, M. Miller, G. Li (Princeton University)
8. Transcriptional Analysis Following In Utero Exposure to Dibutyl Phthalate (DBP) Esters
   M.A. Ovacik1, I.P. Androulakis1, M.G. Ierapetritou1, S. Euling2, B. Sen2, K.W. Gaido3, W.J. Welsh4, P.G. Georgopoulos4 (1Rutgers University , 2USEPA , 3CIIT, 4UMDNJ-RWJMS)
9. Classification of Triazole Conazole Fungicides: Pathway Analysis
   M.A. Ovacik1, M.G. Ierapetritou1, I.P. Androulakis1, S. Nesnow2, S. Hester2, W. Welsh3, P.G. Georgopoulos3 (1Rutgers University, 2USEPA, 3UMDNJ-RWJMS)
10. Differential Gene Expression Profiling of Mouse Skin after Sulfur Mustard Exposure: Extended Time Response and Inhibitor Effect
    D.R. Gerecke1, M. Chen2, S. Isukapalli2, W. Tong3, M.A. Ovacik1, P.T. Foteinou1, I.P. Androulakis1, W. Welsh2, P.G. Georgopoulos2 (1Rutgers University, 2UMDNJ-RWJMS, 3USFDA-NCTR)
11. Infrastructure for a Virtual Liver I: Essential Concepts and Modules
    P.G. Georgopoulos1, W.J. Welsh1, S. Isukapalli1, M. Ierapetritou2, I. Androulakis2, C.M. Roth2, W. Tong3 (1UMDNJ-RWJMS, 2Rutgers University, 3USFDA-NCTR)
12. Infrastructure for a Virtual Liver II: Hepatic Metabolism from Flux Balance and Pathway Analysis
    H. Yang, C.M. Roth, M.G. Ierapetritou (Rutgers University)
13. Infrastructure for a Virtual Liver III: Methods for Metabolic Analysis of Xenobiotic Interactions
    S.A. Guzikowski1, C.M. Roth1, M.G. Ierapetritou1, S. Isukapalli2, P.G. Georgopoulos2 (1Rutgers University, 2UMDNJ-RWJMS)