Cheminfostream

Satisfying REACH Requirements in Predictive Toxicology

The OpenTox workshop on "Satisfying REACH Requirements in Predictive Toxicology" to be held at the ISS in Rome 10-11 September 2009. 

Participants at the workshop will involve cross-industry users and regulatory experts in addition to solution developers and providers who will discuss the requirements and use cases of users in chemical toxicology evaluation and risk assessment, and including satisfaction of current and future requirements of the REACH legislation using alternative testing methods. The workshop format involves short presentations to provide user, regulatory and solution needs perspectives, followed by knowledge cafe discussions discussing use cases, challenges, issues, solutions, collaboration opportunities and ways forward in small groups.

PROGRAM

Thursday 10 September

08.30 Welcome Coffee

09.00 Introduction & Workshop Overview, Barry Hardy (OpenTox and Douglas Connect, Switzerland)

09.15 The Use of Computational Methods for the in silico  Prediction of Chemical Properties in REACH, Andrew P Worth (Systems Toxicology Unit, Institute for Health and Consumer Protection, European Commission -Joint Research Centre, Italy)

09.40 Automated Workflows for Hazard Assessment, Elena Fioravanzo (S-IN Soluzioni Informatiche, Italy)

10.05 OpenTox Predictive Toxicology Use Cases, Barry Hardy (OpenTox and Douglas Connect, Switzerland)

10.30 Coffee Break

11.00 Knowledge Café Discussions

12.30 Group Discussion

13.00 Lunch

14.00 Opportunities for using  Systems Biology Data for in silico  Modeling of Personalized Medicine, Richard D. Beger  (Division of Systems Toxicology, National Center for Toxicological Research, Food and Drug Administration, USA)

14.25 A Framework for Using Structural, Reactivity, Metabolic and Physicochemical Similarity to Evaluate the Suitability of Analogs for SAR-based Toxicological Assessments, Joanna Jaworska (Procter & Gamble, Modeling & Simulation, Biological Systems, Brussels Innovation Center, Belgium)

 14.50 Integration of Integrated Assessment Tools for Environmental Risk Assessment, Willie Peijnenburg (National Institute for Public Health and the Environment, The Netherlands)

15.15 Prediction of Animal Toxicity Endpoints for ToxCAST Phase I Compounds using a Combination of Chemical and Biological in vitro Descriptors, Alex Tropsha (Carolina Center for Computational Toxicology and Carolina Environmental Bioinformatics Research Center, University of North Carolina at Chapel Hill, USA)

15.40 Coffee Break

16.00 Knowledge Café Discussions

17.30 Group Discussion

18.00 Close

 

Friday 11 September

08.30 Welcome Coffee

09.00 Predictive Toxicology for Cosmetics - An Industry Perspective, Stephanie Ringeissen (Safety Research Department, L’Oréal R&D, France)

09.25 OECD (Q)SAR Application Toolbox: Progress and Ongoing Developments, (OECD, Paris, France)

09.50 Italian Specialty Chemical Industry Perspective on Predictive Toxicology, Maurizio Colombo (Health & Safety Evaluation, Industrial Regulation Management, Lamberti S.p.A., Italy)

10.15 Coffee Break

10.45 Knowledge Café Discussions

12.00 Group Discussion

12.30 Lunch

13.30 The Italian Chemical Industry and the REACH impact on SMEs, Antonio Conto (Chemsafe Srl, Italy)

13.55 Classification- and Regression-Based QSAR of Chemical Toxicity on the Basis of Structural and Physicochemical Similarity, Oleg Raevsky (Department of Computer-Aided Molecular Design, Institute of Physiologically Active Compounds of Russian Academy of Sciences, Moscow, Russia)

14.20 Analysis of Toxcast Data and in vitro / in vivo Endpoint Relationships, Romualdo Benigni (Istituto Superiore di Sanità, Italy)

14.45 Coffee Break

15.15 Knowledge Café Discussions

16.30 Group Discussion

17.00 Close

More Information including Abstracts:

http://www.opentox.org/data/blogentries/public/opentoxworkshoprome09

eCheminfo Virtual Community Activities in Cheminformatics

When I started the eCheminfo community of practice in late 2003 we focused initially on using the approach of virtual conferencing and communications to get the community started.  More recently I have given more attention to developing face-to-face conference and workshop activity and initiating collaborative research. While on this journey it has been personally rewarding to have met and made contact with hundreds of scientists in the international community and to additionally be involved in supporting their networking, career development and research in drug design, discovery and modelling. It has also been rewarding to have just met so many great people and to have had the chance to interact with them, be it on a computer, in a workshop exercise, or on a punt trying to get down the river as we usually do when we are in Oxford.  So far we seem to be better on computer-based physics than boat physics!

And so I have come full circle and can see the need to prioritise the virtual community aspects of eCheminfo further again, to support the continuation of all these worthwhile interactions in the community.  So LinkedIn is one place to start.  I have been on there for some years and we have had a group area, but have not really done much with it.  It has primarily been useful for some introductions between people.  However recent feature additions for discussion, posting of news, job announcements etc. have been added, so it seems worthwhile to try using it more for supporting continuing interactions in the community.  So I am initiating today invitations to the eCheminfo community to join us there for discussion, news and networking on what is happening in the world of drug discovery informatics, cheminformatics, bioinformatics, etc.  Use of the group is intended for scientific and professional exchange purposes only.  As included in our mission we encourage cross-disciplinary cross-sector participation so from medicinal chemists in the pharmaceutical industry through toxicologists in government institutes through PhD students working on their modelling research problems are welcome!

To request joining the eCheminfo LinkedIn group please follow the following link and introduce yourself with a group joining request:

https://www.linkedin.com/e/gis/1173/77EB680070FF/

I also really welcome suggestions from the community there on what you would like to see as further developments in coming years!

Barry

Schedule for InnovationWell and eCheminfo Autumn 2008 Community of Practice Meeting

I provide below a schedule for the upcoming InnovationWell and eCheminfo Community of Practice meetings at Bryn Mawr.

I also include a location map here which may be useful upon arrival:

Download bryn_mawr_campus_map_douglas_connect_meeting.pdf

[Please follow continuation here to view schedule.]

Chemogenomics eCheminfo cheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Virtual Screening 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

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

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

The emerging role of Metabolomics in Drug Development and Safety

Metabolomics is an FDA-identified Critical Path Opportunity offering a toolkit which can be potentially applied to identification of safety biomarkers, diagnostic monitoring of patient response to drug treatment, lead optimization through toxicity assessment in non-clinical drug development, biochemical pathway studies in cells, animals and humans, patient stratification, and insights on and tracking of mechanisms associated with the onset of disease or following therapeutic intervention.

However, despite its above promise, the challenges in the complexity of the biological systems studies, the experimental spectroscopy methods used and the datasets generated has restricted to this point the full commercial application of metabolomics methods in the pharmaceutical industry and in healthcare. 

The complexity of the interpretation of metabolomics data points to the need for improved data analytics and visualisation methods in decision making processes and situations.  The importance of the value-added of the integration of metabolomics data with other proteomic and genomic data to provide a more integrated, accurate and broader view of the state of the biological system studied points to the importance of explicit knowledge management techniques in critical path areas of clinical research and drug development to the application of semantic web, ontology and web service approaches and to the adoption of these approaches in the day-to-day scientific research activity as supported by electronic laboratory notebooks and collaboration systems.  It also points again to the importance of co-operation on the always difficult agreement area of the definition of standards and data integration.

Read more about this topic on The Ferryman at:
Metabolomics and its role in progressing Drug Development and Safety on FDA's Critical Path
http://barryhardy.blogs.com/theferryman/2006/10/metabolomics_an.html

Barry Hardy

InnovationWell meeting workshop conference management executive Bryn Mawr Philadelphia Critical Pathbiomarkers metabolomics toxicology personalised medicine KM Life Sciences Pharma Drug Discovery Drug Safety Research and Development Drug Development Healthcare Innovation Knowledge Management events

Open Seminar & Knowledge Cafe on ELNs

InnovationWell will hold an Open Seminar & Knowledge Cafe on Electronic Laboratory Notebooks (ELNs) at Bryn Mawr on Tuesday 17 October 2006 to discuss the emerging roles of Knowledge Management and Electronic Laboratory Notebook solutions in managing multidisciplinary research activities, innovation and collaboration.  The Open Event will take place alongside the InnovationWell and eCheminfo Autumn InterAction Meetings.  Attendance at the Open Event & Knowledge Café involves no registration fee. However seated places are limited and will be restricted to a confirmed guest list of 100. Please send an RSVP with your name and organisation via email to innovationwell [at] douglasconnect.com

More information is available at: http://barryhardy.blogs.com/theferryman/2006/09/electronic_lab_.html

Latest Advances in Drug Discovery & Development - Program & Agenda

The final program and agenda for our 4 Day joint InnovationWell and eCheminfo Community of Practice Meeting on the themes of Innovation in Life Science & Healthcare Research & Product Development and Latest Advances in Drug Discovery & Development is now available and provided below.  The meetings will take place at Bryn Mawr College, Philadelphia, USA, 16-19 October 2006. Program brochures may also be downloaded here:

InnovationWell Program Brochure on Innovation in Life Science & Healthcare Research & Product Development (Autumn 2006):

Download innwprogrambrynmawr06final_web3.pdf

eCheminfo Program Brochure on Latest Advances in Drug Discovery & Development (Autumn 2006):

Download eChemProgramBrynMawr06-web1a4.PDF

Updates & Abstracts will be located at: http://www.innovationwell.net/COMTY_conferenceprogram/
and http://www.echeminfo.com/COMTY_conferenceprogram/

PROGRAM AND AGENDA

Monday 16 October

07.30 Registration & Welcome Coffee Opens, Thomas Great Hall

InnovationWell InterAction Meeting Session, 09.00 – 13.00
Utilising Knowledge Management to increase R&D Productivity along Critical Paths
Chair: Michael Liebman (Windber Research Institute)

Delia Y. Wolf (Harvard Medical School), What a Quality Assurance Program can do to Facilitate Clinical Research and Development Process
Peter Gates (Johnson & Johnson PR&D), A Framework for Research Informatics
Jonathan Sheldon (InforSense), Building an Informatics Infrastructure for Translational Research
Duane Shugars (Concentia Digital), Why the “Top-Down Approach” to Knowledge and Content Management has failed the United Sates Intelligence Community – Implications for Healthcare Research
Jian Wang (Biofortis), Knowledge Management for Translational Research
Jeff Spitzner (Rescentris), Applying Knowledge Assessment Techniques to improving Productivity in Life Science Research

eCheminfo InterAction Meeting Session, 08.30 – 13.00
Structure-based Drug Design
Chair: Frank Hollinger (Locus Pharmaceuticals)

Erin Duffy (Rib-X), Structure-Based Drug Design Targeting Infectious Disease
Mike Malamas (Wyeth), Structure-Based Design of Estrogen Receptor-beta Selective Compounds
Frank Hollinger (Locus Pharmaceuticals), Harnessing the power of Structure Based Drug Design using a Fragment Based Approach
Debananda Das (National Cancer Institute), Structural Interactions of CCR5 with HIV-1 entry inhibitors
Max Cummings (Johnson & Johnson PR&D), Small Molecule Inhibitors of Protein-Protein Interactions
Jose Duca (Schering-Plough), Using ab initio calculations as routine tools to help design CDK2 inhibitors
Paul Labute (Chemical Computing Group), High Strain Energies of Bound Ligands

13.00 Lunch

InnovationWell Workshop Activity, 14.00-17.30
14.00-15.30
Carrying out an Onsite Audit and Self-assessment in Clinical Trial Management
Delia Y. Wolf (Harvard Medical School)

16.00-17.30
Knowledge Assessment in R&D – Impact on Project Management & Research Productivity
Barry Hardy (Douglas Connect) & Jeff Spitzner (Rescentris)

eCheminfo Workshop Activity, 14.00 – 18.00
14.00-15.30
Quantum Biochemistry Workflows, Lance Westerhoff (QuantumBio)

Fragment- and Structure-Based Drug Design, Zenon Konteatis and Jennifer L. Ludington (Locus Pharmaceuticals)

16.00-18.00
Advanced Techniques in Pharmacophore Perception and Successful Applications in Drug Design, Osman F. Güner (Turquoise Consulting)

Advances in Virtual Screening and Structure-based Drug Design
Hege Beard and Shashi Rao (Schrodinger)

Hypothesis generation from docking results using activity measurements, interaction fingerprints, clustering and 2D visualization methods
Alex Clark (Chemical Computing Group)

18.00 Drinks & BBQ

Tuesday 17 October

InnovationWell InterAction Meeting Session, 09.00 – 13.00
Decision Support for Research & Development
Peter Henstock (Pfizer), The Role of Systems Biology and Knowledge Management in Advancing Toxicology Knowledge in Big Pharma
Craig Liddell (Realtime Science), Advanced Technology in Support of Analytics in the Life Sciences
David Mosenkis (Spotfire), Case Studies in Using Interactive Visual Analytics to Accelerate Drug Development
Joel Hoffman (Insightful), Management Reporting of Clinical Trial Programs, Portfolios, and Studies: Managing Risks / Managing Projects
Dennis Underwood (Praxeon), Searching for Answers in Drug Development: The Game of Twenty Questions

eCheminfo InterAction Meeting Session, 09.00 – 13.00
Screening
Stan Young (National Institute of Statistical Sciences), Analysis of HTS data using Recursive Partitioning
John Irwin (UCSF), Investigating bias in Docking Screens with Target, Ligand and Decoy Benchmarking Sets
Deepak Bandyopadhyay (Johnson & Johnson PR&D), A new Self-organizing Algorithm for Molecular Alignment and Pharmacophore Development
Daryll Reid (SimBioSys), Virtual Ligand Screening with eHiTS
Neysa Nevins (GlaxoSmithKline Pharmaceuticals), A Critical Assessment of Docking Programs and Scoring Functions
William Douglas Figg (National Cancer Institute), Development of Angiogenesis Inhibitors - from Screening to the Clinic

InnovationWell Workshop Activity, 14.00-17.30
14.00 – 15.30
Electronic Laboratory Notebook Workshops

16.00 – 17.30
Applying Roadmap processes to the Clinical Trials Project Process, Joel Hoffman (Insightful)

Innovation Management in R&D – an Enterprizer Briefing and Case Study, Joseph Bitran (Enterprizer)

Using Interactive Visual Analytics to Accelerate Drug Development, David Mosenkis (Spotfire)

16.00-21.00 Open Event on Knowledge Management in R&D & ELNs

16.00 Electronic Laboratory Notebook Demonstrations

17.30 Open Seminars & Panel Discussion

19.30 Knowledge Café on Knowledge Management in R&D

20.30 Reception

eCheminfo Workshop Activity, 14.00-17.30
14.00 – 15.30
Applications of Filtering and Similarity in Virtual Screening
Paul Hawkins (OpenEye)

Docking and Screening
Darryl Reid (SimBioSys)

16.00 – 17.30
Roundtable Discussion on Virtual Screening & Docking Study
This session will discuss current virtual screening and docking methods and software, results of existing validation and comparison studies, and procedures for community of practice studies to be undertaken.

Wednesday 18 October

InnovationWell InterAction Meeting Session, 08.30 – 16.00
Application of Metabolomics to Drug Discovery & Development
Chair: George G. Harrigan (Monsanto)

George Harrigan (Monsanto), An Overview of Developments in Metabolomics Approaches
Rick Beger (NCTR, FDA), FDA's Critical Path Initiative: Opportunities for Metabolomics
Alvin Berger (Metabolon), Application of Metabolomics to Biomarker and Off-Target Side Effect Identification in Marketed Drugs and New Chemical Entities
Don Robertson (Pfizer), Uses and Abuses of Metabonomics in Pharmaceutical Preclinical Safety Assessment
Gregory Banik (Bio-RAD), Toward Diagnosis of Diabetes by NMR-based Metabolomics
Teresa Garret (Duke University), Identification of novel, minor lipids in total lipid extracts of Eschericia coli using Electrospray ionization mass spectrometry
Nick Haan (BlueGnome), Analysis of Metabolic Profiling Data - Combining the Strengths of NMR and MS
Susan Connor (Glaxo SmithKline), A Pharma Perspective on Metabolomics - the Opportunities and Realities
Laszlo Boros (SIDMAP), Tracer Substrate-based Metabolomics and the 2005 Nobel Prize award in Physiology & Medicine
Bruce Kristal (Cornell University), Serum Markers of Caloric Restriction
Oliver Fiehn (UC Davis Genome Center), Standards in Reporting Initiative
Eric Nemec (Leco Corporation), Studies of Drug-Induced Liver Injury using Comprehensive 2D Gas Chromatography with Time-of-Flight Detection

eCheminfo InterAction Meeting Session, 09.00 – 13.00
Bench Scientists’ & Modellers’ Discussions on Discovery Tools & Modeling
In this session a panel of experimental and computational chemists will discuss their experiences in using computational modeling methods in drug discovery. They will discuss where the methods and software are having success, and where current methods are not yet meeting their needs, are failing or have challenges or complications.  Short presentations on drug discovery experiences will be used to seed discussion of cheminformatics-driven medicinal chemistry and lead optimization and conversations on where new developments could aid improvement in practice and tools.

Panel: Chris Cooper (BMS), James Arnold (AstraZeneca), Phil Edwards (AstraZeneca), Pete Connolly (Johnson & Johnson PRD), Victor Lobanov (Johnson & Johnson PRD), Jim Wikel (Coalesix)

InnovationWell Workshop Activity, 16.30-18.00
NMR-based Positional Isotopomer Analysis in Metabolomics
Andrew N. Lane (JG Brown Cancer Center, U. Louisville)

Linking Metabolic Profiles to Biological Outcome
S. Stanley Young (National Institute of Statistical Sciences)

Understanding Metabolomics  Mixtures with Principal Components Analysis
Gregory Banik (Bio-RAD)

eCheminfo Workshop Activity, 14.00-17.30
14.00 – 15.30
in silico Technology in Drug Discovery and Development
Michael B. Bolger (Simulations Plus and USC School of Pharmacy)

Using Physicochemical Property Predictions to Overcome ADME Concerns at Lead Optimization
Sanji Bhal and Karim Kassam (ACD/Labs)

16.00 – 17.30
Machine Intelligence in the Design of New Biologically Active Chemicals
Gilles Klopman (Multicase)

Challenges of ADME/Tox Prediction
Bob Clark (Tripos)

18.00 Poster Session, Drinks and BBQ


Thursday 19 October

InnovationWell InterAction Meeting Session, 09.00 – 13.00
Biomarker Discovery & Applications in Drug Development

Keith Elliston (Genstruct), Harnessing the Power of Systems Biology – Delivering Mechanism-of-Action and Biomarkers in Drug Development
Zentam Tsuchihashi (Bristol-MyersSquibb), Many Layers of Biomarker Roles in Tumor Immunotherapy
Darius Dziuda (Central Connecticut State University), Multivariate Biomarkers Discovery
Michael Jones (Novartis), Application of Proteomics to Biomarker Discovery
Bernd Bonnekoh, (Otto-von-Guericke-University), Perspectives for Multi Epitope Ligand Kartography (MELK) for Detection of Diagnostic and Therapeutic Biomarkers in Skin Diseases, Allergology and Beyond

eCheminfo InterAction Meeting Session, 09.00 – 16.00
Predictive Toxicology
Chair: Curt Breneman (Rensselaer Polytechnic Institute)

KEYNOTE: Tudor Oprea (Univ. New Mexico), The Physical basis for the Rule of Five
Navita Mallalieu (Roche Pharmaceuticals), A Roadmap for Integrating Modelling & Simulation in Pre-Clinical DMPK Research
Alex Tropsha (UNC), The Statistical Significance vs. Mechanistic Interpretation of ADME/tox models
Curt Breneman (Rensselaer Polytechnic Institute), Predictive ADME : How Do I Know if my Predictions will be Useful?
Sanji Bhal & Karim Kassam (ACD/Labs), An in silico Approach to Reduce the Burdens of Lead Discovery and Optimization
Michael B. Bolger (Simulations Plus and USC School of Pharmacy), Integration of Early ADME using Property Estimation and PBPK Simulation
Bob Clark (Tripos), The "Structures" in Structure-Activity Relationships
Gilles Klopman (Multicase), Machine Intelligence in the Design of New Biologically Active Chemicals

InnovationWell Workshop Activity, 14.00-16.00
Ansgar J. Pommer (SkinSysTec), Analyzing in-situ Proteomics by Multi Epitope Ligand Kartography (MELK) for Detection of Diagnostic and Therapeutic Biomarkers

eCheminfo cheminformatics meeting workshop conference management science Bryn Mawr Philadelphia Critical Pathbiomarkers metabolomics toxicology virtual screening KM Life Sciences Pharma Drug DesignDrug DiscoveryResearch and Development Drug Development Healthcare Innovation Molecular ModelingComputational ChemistryMedicinal Chemistry events

Press Release:  http://www.prweb.com/releases/2006/9/prweb443727.htm

eCheminfo Drug Discovery Community of Practice InterAction Meeting, 16-19 October 2006, Bryn Mawr, Philadelphia

The eCheminfo Community of Practice InterAction Meeting "Latest Advances in Drug Discovery Design & Planning Methods" will take place 16-19 October 2006, Bryn Mawr, Philadelphia, USA

Program themes include Structure-based Drug Design (SBDD), Screening & Docking, Cheminformatics & Modeling supporting Medicinal Chemistry, Pharmacophores, Metabolomics, Quantum Biochemistry, Knowledge Management, Electronic Lab Notebooks, Critical Path Innovation in Drug Development, Biomarkers, Predictive Toxicology & ADME. In addition to morning presentations and panel discussions, workshops will run each afternoon expanding on the discussion of topics and methods and working through the application of new methods and software to drug discovery & development problems, with bbq, social activity and poster sessions running on campus during the evenings.

The SBDD session will be chaired by Frank Hollinger (Locus Pharmaceuticals) and includes presentations from himself and Erin Duffy (Rib-X), Mike Malams (Wyeth), Debananda Das (NCI), and Max Cummings (J&J PR&D)

The screening session will include Stan Young (NISS), John Irwin (UCSF), Deepak Bandyopadhyay (J&J PR&D), Daryll Reid (Simbiosys), Gregory Warren (GSK), and William Douglas Figg (NCI). We will also host a screening forum to discuss current virtual screening and docking methods and software, results of existing validation and comparison studies, and procedures for community of practice studies to be undertaken.

Bench Scientists & Modellers will discuss their experiences in using Discovery Tools & Modeling in experimental drug discovery and will include Chris Cooper (BMS), James Arnold (Astra-Zeneca), Phil Edwards (Astra-Zeneca), Pete Connolly (J&J PRD), Dimitris Agrafiotis (J&J PRD), and Jim Wikel (Coalesix).

The Pedictive Tox day brings together leading ADME & Tox experts and includes a Keynote from Tudor Oprea and seminars from Navita Mallalieu (Roche), Alex Tropsha (UNC), Curt Breneman (RPI), Karim Kassam (ACD/Labs), Michael Bolger (USC School of Pharmacy), Bob Clark (Tripos), and Gilles Klopman (Multicase).

The program also includes InnovationWell sessions on Drug Development, Metabolomics, Biomarkers, Knowledge Management, and Decision Support which are also available to all registrants to attend.

The preliminary program and schedule can be viewed at http://www.echeminfo.com/COMTY_conferences/

Reduced rates apply for early registration through 30 June. Academic discounts apply.  All registrants are eligible to submit an abstract (ca. 300 words) for the poster sessions.

Please address any questions related to the conference, exhibition or workshop program to Dr. Barry Hardy, eCheminfo Community of Practice Manager, +41 61 851 0170, barry.hardy [at] douglasconnect.com.  Registration enquiries should be directed to eCheminfo [at] douglasconnect.com

Barry Hardy

eCheminfo meeting workshop conference management executive Bryn Mawr Philadelphia SBDD ADME Virtual ScreeningScreening Docking Chemistry Biochemistry Medicinal Chemistry Computational Chemistry Drug Design Molecular Modeling Molecular Modelling biotechnology Critical Path biomarkers pharmaceutical drug metabolomics toxicology personalised medicine KM Life Sciences Pharma Drug Discovery Research and Development Drug Development Healthcare Innovation Knowledge Management events