Activity

Reaction Representation and Structure Transformation with Ambit-SMIRKS. Application in Metabolite prediction

Nina Jeliazkova, Nikolay Kochev, Patrik Rydberg and Svetlana Avramova

The Systems Biology Simulation Core Library: A numerical method for the quantitative simulation of biochemical reaction networks

Roland Keller, Alexander Dörr, Andreas Zell and Andreas Dräger

Ambit-TAUTOMER – a Software Tool for Automatic Tautomer Generation

Nikolay Kochev, Vesselina Paskaleva and Nina Jeliazkova

The ChEMBL Database: Open data for use in Toxicity Prediction

Anne Hersey

PathVisio 3: new features for pathway analysis and visualization

Martina Kutmon, Martijn P van Iersel, Thomas Kelder, Anwesha Bohler and Chris T. Evelo

Fractional-Order Pharmacokinetics and Control

Pantelis Sopasakis and Haralambos Sarimveis

Assessing compound carcinogenicity in vitro using connectivity mapping

Florian Caiment

lazar: a modular predictive toxicology framework

Martin Gütlein, David Vorgrimmler, Micha Rautenberg, Denis Gebele and Christoph Helma

AMBIT Web services : chemical data and models via OpenTox API

Nina Jeliazkova

Visual Analysis of Chemical Space with Scaffold Hunter

Nils Kriege

ToxML: Community Based Development of a Common Data Exchange Standard for Toxicology

Mohammed Ali and Philip Judson

A Toxicological Ontology facilitates experimental databases mapping on the OECD Harmonised Templates’ standard format

Olga Tcheremenskaia, Romualdo Benigni, Monika Batke, George Fotakis and Joop Deknecht

Chemical decision support in toxicology and pharmacology

Ola Spjuth

Phenotype Database

Jildau Bouwman Nutritional Phenotype Database

Evidence-based toxicology - the toolbox for quality assurance of Tox-21c tools

Dr. rer. hum. biol. André Kleensang, Dr. rer. nat. Dr. med. Thomas Hartung. Center for Alternatives to Animal Testing (CAAT) Bloomberg School of Public Health, Johns Hopkins University, Baltimore, US • Who is the Johns Hopkins Center for Alternatives to Animal Testing? • The Key Driving Force: Toxicity Testing in the 21th Century: A Vision and Strategy • The Concept: Pathways of Toxicity & Adverse Outcome Pathways • The Vision: We need Systems Toxicology, Evidence-Based Toxicology, Integrated Testing Strategies and “Fit-for-purpose” validation and regulatory acceptance for Tox-21c

Application of Predictive Tools to Environmental Assessment and Remediation

Barry Hardy (Douglas Connect, Switzerland) Asish Mohapatra (Health Canada) OpenTox USA 2013 InterAction Meeting Hamner Conference Center, Raleigh-Durham, North Carolina, USA •Background on Risk Management of Contaminated Sites •Remediation Exposure Checklist Tool •Contaminated Site Remediation Measures •Chemicals of interest •Information Gathering Predictive Toxicology Tools •Searching for Data •Modeling Hazard and Risk •Using in vitro data •Biokinetics •Environmental Exposure •Mode-of-Action and Pathways •Toxicity Values •Application to Risk Assessment and Management •Conclusions

Meeting Activities

 

Chembl, OpenTox Euro 2013 workshop, guidance

 

Bioclipse, OpenTox Euro 2013 workshop, guidance

 

Workshop Mainz, 2013