Development and Use of Predictive Toxicology Applications
On the 19th September we will hold a one day OpenTox pre-conference workshop on the Development and Use of Predictive Toxicology Applications, which will take place ahead of the 18th European Symposium on QSAR, 19-24 September, Rhodes, Greece.
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
Description of Activity: We will build, validate and examine QSAR models with ToxCreate (www.toxcreate.org). Participants can also try their own datasets with structures in SMILES format, instructions for creating datasets can be found at www.toxcreate.org/help.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
Is a software demo or preview included?
Sunil