Advancing best practices in predictive ADME and Toxicology

On the 17-19 October 2007 we will host a joint eCheminfo and InnovationWell Community of Practice Workshop and Forum at Bryn Mawr College, Philadelphia to discuss and advance best practices in predictive ADME and Toxicology, to develop best practices for comparison studies and validation, to review latest developments in method development and applications related to drug discovery and development, and to discuss the potential for collaborations between initiatives and international cooperation.

This conference, forum and workshop activity will consist of the following parts:

1. Workshops to discuss developments, challenges and  potential for collaborations. (afternoons of October 17-19).

2. Conference sessions on latest ADMET methods and application developments with presentations and panel discussions. (mornings of October 18 and 19)

3. Hands-on Workshop sessions with drug discovery informatics software (running during afternoons throughout week)

4. Evening Poster Sessions on latest modelling developments (evenings of October 17 and 18)

Workshop Facilitators
Joseph Tomaszewski (NCI), Artem Cherkasov (University of British Columbia), Dennis Pelletier (Pfizer), Richard Beger (FDA), Anthony Klon (Pharmacopeia Drug Discovery), Tony Hopfinger (University of New Mexico College of Pharmacy), Joseph Contrera (FDA), Christoph Helma (University of Freiburg and in silico toxicology), Vladimir Poroikov (Russian Academy of Sciences), Judith Madden (Liverpool John Moores University), Ann Richard (EPA)

(continued ...)

Program & Schedule

Wednesday 17 OCTOBER

Predictive ADME/Toxicology Forum and Workshop Activity, 14.00-18.00 [Room TBA]

This workshop will include discussion of the following topics:

• latest advances in QSAR and ADME/Tox methodologies and resources
• impact of government and regulatory policy and legislation in the US and Europe
• potential and barriers for replacing animal testing by alternative approaches
• actions for data integration and knowledge sharing between initiatives
• the role of semantic web approaches in uniting structured data from multiple resources
• the role of natural language processing for processing unstructured information
• extraction of data from the scientific literature
• application of advanced search and agent technologies

18.30 Drinks and Dinner, Thomas Great Hall

 

THURSDAY 18 OCTOBER

eCheminfo InterAction Meeting Session, 08.30 – 13.00 [Thomas 110]

Predictive ADME/Toxicology, chaired by Tony Hopfinger (University of  New Mexico College of Pharmacy)

08.30 Chair’s Introduction & Opening Remarks
08.45 Joseph Tomaszewski (NCI), Predictive ADMET at the NCI
09.20 UniversityArtem Cherkasov (University of British Columbia,  Drugs, Drug-Likeness, Metabolism, Antimicrobals
09.55 Dennis Pelletier (Pfizer), Predicting Phospholipidosis Inducing Potential
10.30 Coffee Break
11.00 Richard Beger (FDA), Comparison of TEFs and REPs Predicted by Quantitative Spectrometric Data-Activity Relationships and REPs Determined by a Luciferase Gene Expression Assay for 1,3,7,8-TCDD and 1,2,3,4,7-PeCDD
11.35 Anthony Klon (Pharmacopeia Drug Discovery), Bayesian Modeling of Numerical Data for ADME Property Prediction
12.10 Panel Discussion
13.00 Lunch

Predictive ADME/Toxicology Forum and Workshop Activity, 14.00-18.00 [Room TBA]
The agenda of this workshop will be designed so as to maximise interaction, discussion, issue resolution, and action plans for cooperation. Workshop activities will address specific challenges to progress in the field and areas where collaboration can support integration and alignment of programs and resources and reduction of duplication.  An Innovation Cafe format will be used in which the group will define a scenario in which optimum confidence in predictive toxicology methods has been reached and will then prioritize steps for achieving that goal.  The resulting roadmap should support action plans where cooperation between initiatives can accelerate the contribution of predictive toxicology methods to enhanced confidence in safety of new healthcare products and progressing the goal of reduction and replacement of animal testing by computational methods. 

18.00 Poster Session, Drinks and Dinner [Thomas Great Hall]

 
FRIDAY 19 OCTOBER

eCheminfo InterAction Meeting Session, 08.30 – 13.00 [Thomas 110]

Predictive ADME/Toxicology, chaired by Tony Hopfinger (University of  New Mexico College of Pharmacy)

08.30 Tony Hopfinger (University of  New Mexico College of Pharmacy),  ADME/Tox Modeling From Informatics to Structure-Based Paradigms
09.00 Joseph Contrera (FDA), QSAR screening for carcinogenic potential using multiple models and software platforms
09.30  Christoph Helma (University of Freiburg and in silico toxicology) In-silico prediction of chemical toxicity: Lazy-Structure-Activity-Relationships (lazar) and the OpenTox framework 
10.00 Vladimir Poroikov (Russian Academy of  Sciences), Bio- and Chemoinformatics Applications in Discovery of Multitargeted Drugs
10.30 Coffee Break
11.00 Judith Madden (Liverpool John Moores University), Application of Global and Local In Silico Models to Predict Pharmacokinetic Properties 
11.30 Ann Richard (EPA), Toxico-Cheminformatics in Support of Predictive Toxicology
12.00 Panel Discussion
13.00 Lunch

 Predictive ADME/Toxicology Forum and Workshop Activity, 14.00-16.00 [Room TBA]

This workshop will include discussion of the following topics:

• methods and procedures for secure testing of commercial data that could be acceptable to industry
• frameworks for computational model testing and validation
• impact of knowledge management approaches
• collaboration and community support structures and environments

16.00 Close of Program

 
Format for Workshop Activity

· Virtual communication and collaboration approaches will be used pre- and post-event to maximise the benefit of the workshop. In particular a wiki will be opened 3 months prior to the workshop to commence group documentation of supporting materials and to start to populate the workshop program with initial suggestions, ideas and methods. The wiki will only be open to practice group and workshop participants, although the group can subsequently agree to publish selected material from the created content more openly at a subsequent date, once a level of quality has been reached and the rules for specific study comparison agreed.

· During the workshop extensive use of facilitated small group discussions using a knowledge café format will be used.

· The results of all discussions will be collected by workshop facilitators and entered into the practice group wiki, to support subsequent group activities and development initiatives, including future practice group meetings and research and development projects.

Knowledge Cafe Methodology

The following approach will be used for the format of the Cafés:

1. The Knowledge Café format will be explained to all participants prior to the start of the event. The workshop will be divided into component sections, each having their own theme and goal, which the group will work through sequentially during the workshop.

2. Each workshop section will involve a Knowledge Café-based discussion as a primary component. The group will first be divided into smaller groups at separate tables. Each table will be assigned a topic and a facilitator who will remain at their table during the discussion. The number of seats at each table will be chosen to ensure an equal division of the group between topics.

3. Members of the group will be free to select a seat at their table of choice, with the constraint that a seat is available. Following a brief introduction by the facilitator, the group will be free to discuss the topic with each other, with the only constraint being of staying reasonably close to the table topic, and allowing everyone to make their points.

4. Following ca. 30 minutes of conversations, participants will be required to change tables and start a second or third round of conversations.

5. All participants will join together for a final group discussion which will include short summaries by each facilitator and questions and discussions by the group.

6. Each facilitator will enter a summary of their notes into the group-based wiki.

7. A final post-workshop step will allow contributions based on further reflections by the group in the 4 weeks following the workshop.

 

Program information will be updated at http://www.echeminfo.com/COMTY_admeforumbm07

Barry Hardy

Community of Practice Manager

eCheminfo InnovationWellcheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Virtual Screening ADME ADMET toxicology Molecular Modelling Molecular Modeling pharmaceutical pharma meeting workshop training Oxford Critical Path toxicology Bursary Life Sciences Pharma Drug Discovery Research and Development Drug Development Healthcare Innovation Knowledge Management events