April 30 - May 1, 2008

The 2nd Annual
SYSTEMS TOXICOLOGY SYMPOSIUM:
Multiscale Modeling, from Molecules to Organisms

Presented by ebCTC at EOHSI
Rutgers Busch Campus
170 Frelinghuysen Road, Piscataway, NJ

Download the program/abstracts booklet [570kb PDF]

Presentations

Frameworks for Computational Systems Toxicology

• A multiscale framework for environmental systems toxicology
  Dr. Panos G. Georgopoulos (UMDNJ-RWJMS)
• The Virtual Liver Project: Modeling tissue response to chemicals through multiscale simulation
  Dr. Imran Shah (USEPA-NCCT)
• Genetic and environmental pathways to complex diseases
  Dr. Reuben Thomas (NIH-NIEHS)
• Dissecting flux changes in mammalian cells: Application to understanding viral infection
  Dr. Joshua Rabinowitz (Princeton University)
• The Virtual Embryo Project (v-EmbryoTM)
  Dr. Thomas Knudsen (USEPA-NCCT)
• Computational modeling of liver function
  Dr. Charles Roth (Rutgers University)
• Computational toxicology: New methods and models at the molecular level
  Dr. Sean Ekins (UMDNJ-RWJMS)

Keynote Address

• There is no place like "-ome"
  Dr. Daniel Casciano (USFDA-NCTR, Retired)

Linking Data with Models for Systems Toxicology Applications

• The EPA ToxCast Program
  Dr. Richard Judson (USEPA-NCCT)
• Toxicogenomics: Technology, application and challenges
  Dr. Weida Tong (USFDA-NCTR)
• Computational toxicology from a cheminformatics perspective
  Dr. William J. Welsh (UMDNJ-RWJMS)
• Discovery in proteomics: De novo and hybrid methods via tandem mass spectrometry
  Dr. Christodoulos A. Floudas (Princeton University)
• From data to models: Systems toxicology linkages to toxicoinformatics
  Dr. Ioannis Androulakis (Rutgers University)

Posters

• Understanding co-evolution of nuclear receptors using computational methods  
  N. Ai1, E.J. Reschly2, M.D. Krasowski2, L.R. Hagey3, A.F. Hoffman3, W.J. Welsh1, S. Ekins1,4 (1UMDNJ-RWJMS; 2University of Pittsburgh; 3University of California-San Diego; 4University of Maryland)
• Human Pregnane X Receptor antagonists and agonists define molecular requirements for different binding sites 
  V. Kholodovych1, N. Ai1, W.J. Welsh1, C. Chang2,3, S. Mani4, M.D. Krasowski5, E.J. Reschly5, M. Iyer5, M. Sinz6, P.W. Swaan2, R. Patel7,8, K. Bachmann7, S. Ekins1,2 (1UMDNJ-RWJMS; 2University of Maryland; 3Pfizer PGRD; 4Albert Einstein College of Medicine; 5University of Pittsburgh; 6Bristol-Myers Squibb; 7University of Toledo; 8Sun Pharmaceutical Industries Inc)
• New predictive models for blood-brain barrier permeability of drug-like molecule  
  S. Kortagere1, D. Chekmarev1, W.J. Welsh1, S. Ekins1, 2 (1UMDNJ-RWJMS; 2University of Maryland)
• Full-sequence design of human beta defensin-2  
  H.K. Fung1, W.J. Welsh2, C.A. Floudas1 (1Princeton University; 2UMDNJ-RWJMS)
• A novel framework for de novo protein design and its applications  
  M.L. Bellows, C.A. Floudas (Princeton University)
• Single sequence alpha-helix and beta-strand prediction for globular proteins  
  A. Subramani, C.A. Floudas (Princeton University)
• In silico and experimental methodologies for tandem mass spectrometry-based proteomics  
  P.A. DiMaggio1, C.A. Floudas1, K. Salinas2, M. Hemmer2, J. Serrano3 (1Princeton University; 2USEPA-EPA Gulf Ecology Division; 3USEPA-Mid-Continent Ecology Division)
• Biclustering via optimal re-ordering of data matrices in systems biology  
  P.A. DiMaggio, C.A. Floudas, X-J. Feng, J.D. Rabinowitz, H.A. Rabitz (Princeton University)
• Optimization models in novel force field generation  
  R. Rajgaria, C.A. Floudas (Princeton University)
• Simultaneous model selection via rate-distortion theory, with applications to the analysis of gene expression data  
  R. Jornsten (Rutgers University)
• Nonlinear bionetwork structure inference  
  M. Miller, X.J. Feng, G. Li, H.A. Rabitz (Princeton University)
• The indirect response model of arsenic exposure on gene expression  
  M.A. Ovacik1, M.G. Ierapetritou1, P.G. Georgopoulos2, W.J. Welsh2, I.P. Androulakis1 (1Rutgers University; 2UMDNJ-RWJMS)
• Gene expression studies of mouse skin response to sulfur mustard exposure for evaluating efficacy of inhibitors  
  D.R. Gerecke1, M. Chen2, S. Isukapalli2, Y-C. Chang1, W. Tong3, I.P. Androulakis1, P.G. Georgopoulos2  (1Rutgers University, 2UMDNJ-RWJMS, 3USFDA-NCTR)
• Physiologically based inhalation dosimetry modeling for nanoparticles: Considerations of activity, age and gender  
  P. Shade, P.G. Georgopoulos (UMDNJ-RWJMS)
• Efficient physiologically-based algorithms for estimating internal doses occuring due to chronic exposures of organics 
  S.S. Isukapalli1, A.F. Sasso1, P.G. Georgopoulos1, K. Krishnan2 (1UMDNJ-RWJMS, 2University of Montreal)
• User oriented implementation of a generalized Physiologically-Based Toxicokinetic (PBTK) modeling framework for mixtures  
  A.F. Sasso, P.G. Georgopoulos (UMDNJ-RWJMS)
• Pharmacokinetic model of uptake and metabolism of arsenicals in hepatocytes with implications for reactive oxygen species generation and hepatocarcinogenesis  
  C.J. Brinkerhoff, S. Stamatelos, S.S. Isukapalli, P.G. Georgopoulos (UMDNJ-RWJMS)
• Progress in developing infrastructure for a virtual liver I: Essential concepts and modules   P.G. Georgopoulos1, W.J. Welsh1, S.S. Isukapalli1, M. Ierapetritou2, I. Androulakis2, C.M. Roth2, W. Tong3 (1UMDNJ-RWJMS, 2Rutgers University, 3USFDA-NCTR)
• Progress in developing infrastructure for a virtual liver II: Multi-scale studies of hepatotoxicants for elucidating potential biomarkers and important pathways related to hepatotoxicity  
  M. Chen1, L. Schnackenberg2, L. Guo2, R. Holland2, R. Beger2, Q. Shi2, S.S. Isukapalli1, P.G. Georgopoulos1, W.J. Welsh1, W. Tong2 (1UMDNJ-RWJMS; 2USFDA-NCTR)
• Progress in developing infrastructure for a virtual liver III: Effects of amino acid supplementation in hepatic metabolism  
  H. Yang, C.M. Roth, M.G. Ierapetritou (Rutgers University)
• Progress in developing infrastructure for a virtual liver IV: Effects of glucose and insulin levels on HepG2 cell metabolism  
  V.V. Iyer, C.M. Roth, M.G. Ierapetritou (Rutgers University)
• Progress in developing infrastructure for a virtual liver V: PBTK/TD models with zonal and distributed parameters for metabolism of environmental toxins  
  S.S. Isukapalli, C.J. Brinkerhoff, A.F. Sasso, P.G. Georgopoulos (UMDNJ-RWJMS)