Development and Use of Predictive Toxicology Applications

OpenTox Workshop
Development and Use of Predictive Toxicology Applications
19th September 2010
to be held at the Nefeli room, Rodos Palace Hotel, Rhodes, Greece
http://www.rodos-palace.com/

pre-conference workshop of the 18th European Symposium on QSAR, 19-24 September 2010
http://www.euroqsar2010.gr/27/article/english/27/18/index.htm

There is no registration fee to participate in this workshop but places are limited.

All workshop presentations are available here.

Workshop Goals
This workshop will provide detailed expert guidance on the use of the OpenTox Framework for the building and use of predictive toxicology applications. Developers will obtain insight on the use of OpenTox interfaces, ontologies and web services for the building of new applications and for the incorporatation of their software as web services compliant with OpenTox and other industry and regulatory standards into the OpenTox Framework. Users will learn about the current capabilities of OpenTox to in silico applications in predictive toxicology.  Use cases covered will include data management, model building, prediction, validation and reporting with particular attention given to drug design and risk assessment requirements.

Program
09.30 Introduction and Overview, Barry Hardy (Douglas Connect)
- Guiding Principles
- User Requirements
- OpenTox Community and Collaboration Pool
- Future Directions

09.45 Framework Design, Christoph Helma (in silico toxicology)
- Design considerations
- Architecture
- Components
- Extensibility 

10.00 Application Programming Interfaces, Nina Jeliazkova (Ideaconsult)
- REST web services
- Review of APIs
- Tips on development use of APIs

10.15 Ontology & Data Schema, Olga Tcheremenskaia (ISS)
- Incorporation of Ontologies into OpenTox
- Ontology Development
- ToxML

10.30 ToxPredict Demo

10.40 Coffee Break

11.00 Data Management and Integration, Nina Jeliazkova (Ideaconsult)
- Ontology Server
- Using the Dataset API
- Verifying quality and accuracy of data
- Dataset Integration Example

11.15 Algorithms, Stefan Kramer (Technical University of Munich)
- Types of QSAR Algorithms incorporated into OpenTox
- Consensus Models
- Applicability Domain
- Novel Algorithms

11.30 Validation, Haralambos Sarimveis (National Technical University of Athens)
- OECD Validation Principles applied within OpenTox
- Types of Validation routines incorporated into OpenTox
- Validation Example

11.45 ToxCreate Demo

11.55 Reporting, Andreas Karwath (University of Freiburg)
- Requirements of REACH reporting
- Reporting Formats supported within OpenTox
- Use Case reporting Example

12.10 Reporting Demo

12.15 Discussion
12.30 Lunch Break

13.30 Knowledge Fair

Participants will work on modelling activities and exchange knowledge on their experiences. Please bring your laptop with you! Participants may visit a selection of group tables during the course of the afternoon:

Table A - Build a Predictive QSAR Model and Validate it

Requirements: Browser with Java script activated, Java (optional). Estimated Duration for a Participant: 1 hour.   Feedback Form...  Please Email feedback form to <gallagher.da@gmail.com>

Table B - Drug Discovery Predictive Toxicology Application

Estimated Duration for a Participant: 1.5 hours. Follow this link for more information.

Table C - Build a Model based on in vitro data

Estimated Duration for a Participant: 1.5 hours. More information ...

Table D - Query & Access Toxicity Data

Estimated Duration for a Participant: 45 minutes. More information ...

Table E - Predict Toxicity of a Compound

Estimated Duration for a Participant: 45 minutes. Objective: To demonstrate and evaluate a prototype OpenTox application (ToxPredict) that accepts chemical structures and names as input and automatically generates a toxicity report based on various pre-calibrated toxicity models.  Notes...   Feedback form... 

                  Please Email feedback form to <gallagher.da@gmail.com>

Table F - Techie Table: Create an OpenTox App

Estimated Duration for a Participant: 3 hours. More information ...

Table G - Validate your QSAR Model and Create a Report

Estimated Duration for a Participant: 45 minutes. More information ...

16.30 Knowledge Cafe Discussion

Join a table to network and discuss your experiences and interests

17.00 Social Hour with refreshments
Please join us for what should be an interesting and enjoyable day!

You can register for the workshop at https://www.surveymonkey.com/s/opentoxrhodes

For questions related to the program, please contact Barry Hardy on barry.hardy -(at)- douglasconnect.com