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)
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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
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]
eCheminfo InterAction Meeting Session, 08.30 – 13.00 [Thomas 110]
Predictive
ADME/Toxicology, chaired by Tony Hopfinger (University of
08.30 Tony Hopfinger (University of
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
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
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