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Program & Schedule for eCheminfo 08 Oxford Workshop Week

The program, abstracts and schedule for the 5 Day eCheminfo Hands-on Drug Discovery Workshop Week (21-25 July 2008) at the Medical Sciences Teaching Center, Oxford University, Oxford, UK is provided below. (follow continuation)

More Information is available at http://www.echeminfo.com/COMTY_training

To complete registration arrangements for the workshop, please contact Nicki.Douglas –(at)- douglasconnect.com, +41 61 851 0461

eCheminfo Autumn Community of Practice meeting 2007

The eCheminfo Autumn Community of Practice meeting will take place the week of October 15 at Bryn Mawr College, Philadelphia to discuss latest research applications, methods and best practices in drug discovery informatics, design and modelling.

The following conference sessions will be held:
16 October: Virtual Screening, chaired by Christopher Austin (NIH) and Ajay Jain (UCSF)
16 October: Structural Biology, chaired by Max Cummings (Tibotec Pharmaceuticals)
17 October: Structure-based Drug Design, chaired by Jose Duca (Schering-Plough)
17 October: Fragment-based Drug Discovery, chaired by Maria Kontoyianni (Crystax Pharmaceuticals)
18-19 October: Predictive ADME/Toxicology, chaired by Tony Hopfinger (University of New Mexico College of Pharmacy)

Additional workshop activity on virtual screening best practices, knowledge management in R&D and advances in predictive ADME and toxicology will also be held.

Conference speakers include:
Stephen Burley (SGX Pharmaceuticals), Georgia McGaughey (Merck), Charles Lesburg (Schering-Plough), Rick Beger (FDA), Marc Nicklaus (NIH), Woody Sherman (Schrodinger), Daniel Cheney (Bristol Myers Squibb), Paul Labute (Chemical Computing Group), Ajay Jain (UCSF), Alan Cheng (Amgen), Tony Hopfinger (University of New Mexico), Anthony Klon (Pharmacopeia Drug Discovery), Artem Cherkasov (University of British Columbia), Dennis Pelletier (Pfizer), Chaohong Sun (Abbott), Xavier Barril (University of Barcelona), Jose Duca (Schering-Plough), Terry Stouch (JCAMD), Natasja Brooijmans (Wyeth), Gerard Kleywegt (University of Uppsala), Vladimir Poroikov (Russian Academy of Sciences), Christoph Helma (in silico toxicology), Ann Richard (EPA), Judy Madden (Liverpool John Moores University), Julian Tirado-Rives (Yale), Heather Carlson (University of Michigan), Joseph Tomaszewski (NCI), Joseph Contrera (FDA), Christopher Austin (NIH), Jerome Hert (UCSF), Renate Sekul (Graffinity), Gunther Stahl (Tripos), John W Liebeschuetz (CCDC), Wilfried Langenaeker (Silicos), Zsolt Zsoldos (SimBioSys), Paul Hawkins (OpenEye Scientific Software), François Delfaud (MEDIT), Anatoly Ruvinsky (University of Kansas), Robin Taylor (CCDC), Eric Jamois (Strand Life Sciences), David Gilmour (Tacit), Alex Heiphetz (Delta L Training), Frank Guerino (TraverseIT), Salvatore Alesci (Wyeth), Darius Dziuda (CCSU), Laszlo Boros (Sidmap) Fred Cohen (Fast Track Systems), Alex Tropsha (UNC), Dimitris Agrafiotis, (Johnson & Johnson), Carl Elkin (Schering-Plough)

Poster Session
We will be running poster sessions in the evenings at the meeting with themes: knowledge management (Tuesday), drug design (Wednesday) and drug development and ADMET (Thursday). This option is available to all meeting attendees. Please send your abstract and biography of ca. 300-500 words each to eCheminfo -(at)- douglasconnect.com for approval.

Program Brochure:

Download eChemProgramBrynMawr07-web2.PDF

More information at http://echeminfo.com/COMTY_conferences

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

Brochure for Autumn 2007 eCheminfo Cheminformatics Conference Available

The brochure for the eCheminfo Cheminformatics Conference is now available:

Latest Advances in Drug Discovery & Development
15-19 October 2007
Community of Practice Meeting, Autumn 2007
a joint InnovationWell and eCheminfo InterAction Meeting
Bryn Mawr College, Philadelphia
http://www.echeminfo.com/COMTY_conferences

Download the brochure as a pdf here:

Download eChemProgramBrynMawr07-web1.PDF

Look forward to seeing you there  - you will not find drug discovery informatics discussions to match these anywhere else in the world this year :)!!

Barry

eCheminfo InnovationWell cheminformatics 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

Advancing Research and 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 ...)

Advancing best practice in virtual screening and docking evaluation, comparison and scoring

On 15-16 October 2007 we will hold an eCheminfo Community of Practice Workshop and Forum at Bryn Mawr College, Philadelphia to discuss and advance best practice in virtual screening and docking, to develop co-created best practices for comparison studies, and to review latest developments in method development and applications related to drug discovery.

This activity will consist of three parts:

1. Workshop to develop co-created best practices for comparison studies. (morning/afternoon of October 15).

2. Conference session on latest method developments with presentations and panel discussion. (morning of October 16)

3. Hands-on Workshop sessions with screening software (afternoon of October 16)

1. Best Practice Workshop (Oct 15)

This workshop will have an agenda to:

· share experiences on current practices for comparative studies in virtual screening

· engage in group-based discussion and detailed documentation and agreement of best practices for conducting comparison studies

· to co-create requirements for a comparison study which will subsequently be conducted by the community of practice

The agenda of workshop will be designed so as to maximise interaction, discussion, issue resolution, and action plans for cooperation.  Workshop activities will address the specific challenges:

• 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
• 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

(Follow continuation for more information...)

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

Bursary Award for Drug Discovery Training Week in Oxford

The 5 Day eCheminfo Advanced Drug Discovery Training Week will take place 25-29 June 2007 at the Chemistry Research Laboratory, Oxford University, Oxford, UK. Topics to be covered include Virtual Screening & Docking, Structure-based Drug Design, Library Design, Latest advances in ADME & Predictive Toxicology, Data Mining, Analysis & Visualisation, Pharmacophores, Pharmacokinetics & Pharmacodynamics, Physiological-based Simulation and Integration of Cheminformatics & Bioinformatics Tools & Data.

These workshops are aimed to provide a set of stimulating workshops using latest advanced modelling techniques of relevance to chemists, life scientists and modellers working in drug discovery. The workshop group studies problems with hands-on examples using leading-edge software and discusses complex issues highlighted by examples and case studies presented by instructors. A variety of leading software packages and an IT classroom are used by instructors and participants to work through challenging problems.

A Bursary Award sponsored by Chemical Computing Group (CCG) will be used to support the attendance of one academic participant, who may be working in any area of chemistry related to drug discovery. To apply for the bursary please send an email with a) description of your research; your training needs (ca. 500 words each), b) your CV to echeminfo [at] douglasconnect.com by 28 February. The recipient of the award will be selected based on an evaluation of the quality and innovation of the described research and the potential positive impact of the training on their research progress and will be notified by 15 March. We gratefully acknowledge the sponsorship support of CCG.

Download Program Brochure (pdf):

Download eChemProgramOxford07-v3web.PDF

More Information is available at http://www.echeminfo.com/COMTY_training

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

eCheminfo Membership & Workshop Activity for 2007

During November I will be planning the 2007 programs for the eCheminfo Advanced Training Week in Oxford and the InterAction Meeting in Bryn Mawr.  Please contact me with your interests and proposals!

Latest Advances in Drug Discovery Design & Planning Methods
a Hands-on 5 Day eCheminfo Advanced Training Workshop Week
June 25-29, Chemical Research Laboratory, Oxford University, Oxford, UK

Latest Advances in Drug Discovery & Development
eCheminfo Community of Practice InterAction Meeting
15-18 October 2007, Bryn Mawr College, Philadelphia, PA, USA
Themes: Screening, Medicinal Chemistry, Drug Design, Toxicology, Structural Biology, Bioinformatics, Cheminformatics

eCheminfo Gold membership
This entitles members to access eCheminfo meeting proceedings including audio, access to our Executive Insights reports from meeting and community of practice activities, and additional member discounts on meeting and training registration fees. 

Download eCheminfo2007MembershipForm.pdf

Barry Hardy

eCheminfo cheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Virtual Screening Docking Molecular Modelling Molecular Modeling pharmaceutical pharma meeting workshop conference management Bryn Mawr Philadelphia Critical Path toxicology personalised medicine Life Sciences Pharma Drug DiscoveryResearch and Development Drug Development Healthcare Innovation Knowledge Management events

Co-led Knowledge Management Training

As apparent from our discussions at Bryn Mawr College last week at the eCheminfo and InnovationWell meetings, knowledge management (KM) stands to play a key role in emerging new practices to drug discovery and development, healthcare and new services in personalised medicine.  However there is need to improve our understanding of and competency in KM and its emerging best practices to achieve breakthroughs such as innovation success in discovery, product development and improving confidence in safety.

A full five-day Certified Knowledge Manager (CKM) workshop will be held in Basel, 27 November – 1 December 2006.  The training will be jointly led for the first time by Swiss faculty who bring their own extensive experience of knowledge management and European practice to enrich the quality of the learning program.

The workshop week will be co-led by Douglas Weidner, President, International Knowledge Management Institute; Pavel Kraus, Founding Partner of aht'intermediation GmbH & President, Swiss Knowledge Management Forum; Beat Knechtli, Director and Chief Knowledge Officer, PwC Switzerland, and Barry Hardy, Director, KM Institute Switzerland

Case Studies & Discussions will be used to illustrate the application of KM principles and best practices.

More information is available at:
http://barryhardy.blogs.com/theferryman/2006/10/swiss_faculty_c.html

Barry Hardy

KM Institute KM Institute Switzerland meeting workshop training management executive CKM KM Knowledge Management Knowledge Management Training Management Training Basel Innovation Switzerland events