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International Cooperation in Predictive Toxicology

A variety of initiatives of relevance to the development of ADME/Toxicology resources of value to supporting improved productivity in drug discovery and development are in progress in different organisations and countries.  There is potential for great benefits for collaboration and alignment between such initiatives so as to support the robust development of the emerging field of predictive toxicology and to advance goals related to heathcare safety and development as expressed in the FDA's Critical Path Initiative in the USA and the EU's Innovative Medicines Initiative in Europe.

To further development and progress in this area we are scheduling the following activity:

International Forum & Workshop on Cooperation on ADME/Tox
18-19 October 2007
to take place at the Community of Practice Meeting, Autumn 2007
a joint InnovationWell and eCheminfo InterAction Meeting
Bryn Mawr College, Philadelphia
http://www.echeminfo.com/COMTY_conferences

This forum and workshop will have an agenda developed by workshop leaders to address ways forward for international cooperation and including 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
• methods and procedures for secure testing of commercial data that could be acceptable to industry
• application of advanced search and agent technologies
• frameworks for computational model testing and validation
• impact of knowledge management approaches
• collaboration and community support structures and environments

The agenda of the forum and workshop will be designed by a set of workshop leaders so as to maximise interaction, discussion, issue resolution, and action plans for cooperation.  In addition to presentations on latest developments, 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 provide 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.  Virtual communication and collaboration approaches will be used pre- and post-event to maximise the benefit of the workshop.

Workshop leaders are being invited from the US and Europe and will include representatives from industry, government and academia.

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

Virtual Screening & Docking - Comparative Methodology & Best Practice

Considerable uncertainty currently exists in the performance and comparison of different virtual screening and docking methods on different targets and problems.  There is a need for integrated high quality data to be made available for benchmarking. Furthermore numerous practice and methodological weaknesses exist in current screening and docking comparison studies which require collaborative development of new practices and methods of comparison for objective evaluation of different screening and docking methods. 

To address these issues we are holding a forum on 15 October 2007:

Virtual Screening & Docking - Comparative Methodology & Best Practice
to take place at the Community of Practice Meeting, Autumn 2007
a joint InnovationWell and eCheminfo InterAction Meeting

Bryn Mawr College, Philadelphia

http://www.echeminfo.com/COMTY_conferences

Additionally, the workshop will be supported by pre- and post-event virtual communications.

This forum and workshop will have an agenda developed by workshop leaders to address ways forward for cooperation in developing a framework for comparative methodology and best practice approaches in screening and docking methods and including discussion of the following topics:

• statistically significant relationships between docking scores and ligand affinity
• practices and procedures for the operation of community-based screening and docking comparisons including tests and interpretation of results, in a way that everyone can agree is fair.
• use of wiki-based approaches for practice development
• peer review, data compilation, running of programs, judgement of results
• workflow descriptions for comparisons
• beyond conformational energetics in the rank ordering of diverse compounds in high throughput virtual screening
• measurement and benchmarking
• binding mode prediction, virtual screening for lead identification, rank-ordering by affinity for lead optimization
• atom typing, ligand preparation (ionic forms, tautomers, ...), ligand conformer generation, protein preparation (protonation, residue orientation, ...), ligand placement (top-down, bottom-up, fragment based, group based, ...), energy calculation (force field type, grid type, algorithm, ...), constraint handling (global and local optimization strategy? process to escape local minima?), scoring (single-objective, multi-objective, consensus, ...)
• separation of test set information from model development
• validation datasets, results and applicability domains
• objective comparisons of standardized test datasets
• 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
• 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

The agenda of the forum and workshop will be designed by a set of workshop leaders so as to maximise interaction, discussion, issue resolution, and action plans for cooperation.  Virtual communication and collaboration approaches will be used pre- and post-event to increase the benefit of the workshop activity.  In preparation for the workshop a form of peer review, as hosted on a wiki, will be applied to all stages of a proposed methodology for comparison studies.  As an outcome of the workshop a subsequent fair "competition", including the design of the experiment, collection of the data, running of programs, and the analysis of the results, will be defined for subsequent execution.

Workshop leaders will be invited who are active in the area of screening and docking method development and application and resource creation and will include government, industry and academic representatives.

Barry Hardy

eCheminfo Community of Practice Manager

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