Cheminfostream

Predictive ADME: guiding the lead development and optimization process

The prediction of absorption, distribution, metabolism, and excretion (ADME) properties has become increasingly important as failures late in the drug discovery process become more costly. Increasingly, stringent in vitro and in vivo requirements have been placed on the hit-to-lead and lead optimization stages of the drug discovery process. Although it is tempting to dismiss ADME modeling and simply conduct an in vitro or in vivo experiment to get “the correct answer”, this approach is not practical. A skilled, competent medicinal chemist working on a lead optimization program can easily conceive of far more compounds than can reasonably be synthesized during the time of a lead optimization effort. In vivo studies are expensive and time-consuming and may become the rate-limiting step for some projects, particularly for small pharmaceutical companies. Rather than providing “the correct answer”, modeling provides a means of “stacking the deck” in favor of the medicinal chemistry effort, increasing the likelihood that a given compound will show the desired effect in vitro or in vivo.

At our Predictive ADME session chaired by Anthony Klon running October 16 at Bryn Mawr recent developments in the predictive modeling of ADME properties will be presented and discussed. Speakers will present their research into modeling microsomal stability, drug-drug interactions, and membrane transport processes such as blood-brain barrier penetration, intestinal absorption, and skin penetration. One topic of the accompanying discussions will be the appropriateness of relevant biological endpoints for ADME/PK modeling.

The session will be followed in the evening by a Knowledge Café to discuss Collaboration Opportunities in Predictive ADME & Predictive Toxicology.

A description of the session with presentation abstracts follows.  Please add your comments, discussion or questions at the end of the post.

Predictive ADME

http://echeminfo.com/COMTY_confprog08adme

(Please follow continuation here to read abstracts.  Comments can be made at the end.)

Computational Biology: Data Mining in Biomedical Research

Biomedical research, be it in the biopharmaceutical industry, academia or governmental laboratories, is becoming an information driven science. An enormous amount of data is either present in published literature and patents or being generated using high-throughput technologies (such as DNA sequencing, microarrays, genome-wide association, proteomics etc.). The resulting computational biology challenges currently involve the development of intelligent data mining methodologies for these high-dimensional data and the development of databases that facilitate the hosting and integration of these diverse data-sets. The computational advances being made in these areas are significantly impacting biomedical research ranging from fundamental biological findings that relate genes and environment to disease all the way to molecular biomarkers for drug efficacy or toxicity.

In our InnovationWell session chaired by Debraj GuhaThakurta (Rosetta Inpharmatics, Merck & Co.) taking place 14 October 2008 at Bryn Mawr, we have gathered a set of top researchers who have significant experience in the areas of data mining and integration. Presentation and discussion topics will include: molecular network reconstruction from genetically segregating populations (Paul McDonagh), the use of molecular networks for environmental risk assessment (Stephen Edwards), semantic web technologies for modeling biological pathways (Christopher Bouton), application of integrated genomics and genetics in pharmaceutical discovery (Debraj GuhaThakurta), and comparative genomics in drug discovery (James Brown).

A description of the session with presentation abstracts follows.  Please add your comments, discussion or questions at the end of the post.

Computational Biology

http://innovationwell.net/comty_confprogr08compbio

(Please follow continuation here to read abstracts.  Comments can be made at the end.)

Advances in Drug Discovery Informatics

The eCheminfo Autumn Community of Practice Meeting will take place 14-17 October 2008 at Bryn Mawr College, Bryn Mawr, Philadelphia, USA to discuss the latest advances in drug discovery informatics including the following topics:

Cheminformatics, Bioinformatics, Medicinal Chemistry, Drug Discovery Innovation, Structure-based Drug Design, Screening, Docking, Structural Biology, Predictive Toxicology, Predictive ADME, Chemogenomics

Program Summary
Docking & Scoring, chaired by Chaya Duraiswami (GlaxoSmithKline)
Application of MM-PBSA Free Energy Methods in Drug Discovery, chaired by Judith Lalonde (Bryn Mawr College)
Accurate Calculation of pKas, chaired by Paul Labute (Chemical Computing Group)
In Silico-based Chemogenomics, chaired by Fabrice Moriaud (MEDIT)
PDB Ligands: Analysing their Structure & Binding Data, chaired by Marc Nicklaus (National Institutes of Health)
Predictive ADME, chaired by Anthony E. Klon (Pharmacopeia Drug Discovery)
Predictive Toxicology, chaired by Artem Cherkasov (University of British Columbia)

Pre-Conference Workshop, 13 October 2008
Best Practices Virtual Screening Workshop chaired by Barry Hardy (Douglas Connect)

Speakers
John Irwin (UCSF), Georgia McGaughey (Merck), Johannes H. Voigt (Schering Plough), Lance Westerhoff (Quantum Bio), Zsolt Zsoldos (SimBioSys), Alexey Ornufriev  (Virginia Tech), David Case (Rutgers University), Rommie Amaro (USCD), Peter Coveney (Univ. College London), Anna Kohlmann (Ariad Pharmaceuticals), Scott Brown (Abbott), Emil Alexov (Clemson University), Jens Erik Nielsen (University College Dublin, Ireland), Darren Flower (Jenner Institute, UK), Maja Mihajlovic (City College of New York), Michael Keiser (UCSF), Brian Marsden (University of Oxford, UK), Alex Tropsha (UNC), John Westbrook (Rutgers), Howard J Feldman (CCG), Igor V. Filippov (NCI), Raul Cachau (ATP, SAIC-Frederick), Vincent T. Moy (University of Miami), Paul Hawkins (OpenEye), Yulia Borodina (NCBI), Gerhard Wolber (Inte:Ligand, Austria), Marc Nicklaus (NCI), James P. Snyder (Emory), Anne Chaka (NIST), Esther Kellenberger (Univ. Strasbourg, France), Renxiao Wang (SIOC, Shanghai, PR China), Jim Dunbar (University of Michigan), Janna Wehrle (NIGMS), Anton Hopfinger (University of New Mexico), Heidi Einolf (Novartis), Yojiro Sakiyama (Pfizer), Olga Obrezanova (BioFocus DPI, UK), Anthony E. Klon (Pharmacopeia), Artem Cherkasov (University of British Columbia, Canada), Ann Richards (US EPA), Curt Breneman (RPI), Barry Hardy (Douglas Connect), Weida Tong (FDA)

CFP
We invite contributed papers from members of academic, government research and commercial organizations on areas of new research and innovation involving drug discovery research informatics. The work presented should involve innovative new method development or application to drug discovery problems and involving methods from computational chemistry, computational biology, cheminformatics or bioinformatics. Studies including experimental work in medicinal chemistry, screening, experimental toxicology, pre-clinical evaluation, lead optimisation and translational medicine are welcome.

Abstracts (300-500 words) should be submitted to echeminfo -[at]- douglasconnect.com by 31 July 2008, and be accompanied by a short biography of the presenting author (300-500 words). Abstracts approved by the scientific organizing committee will be selected for scheduling on the conference program and in meeting poster sessions. Authors will be notified of acceptance as soon as a review of submitted materials takes place and at the latest by 15 August 2008.

Bursary
Bursary Awards will be used to support the attendance of a selection of academic young investigators at the meeting and workshops. Applicants can be working in any area of research related to drug discovery at the postdoctoral, graduate student and senior undergraduate levels.

To apply for the bursary please send an email with a) your abstract and biography (300-500 words each), b) your CV of 1-2 pages, c) a short description of your interests and career motivations related to drug discovery (300-500 words) to echeminfo -[at]- douglasconnect.com by 31 July 2008. The recipients of the bursary awards will be selected based on an evaluation of the quality and innovation of the described research and the potential positive impact of attendance at the meeting on their research and career progress. Authors will be notified of acceptance by 15 August 2008.

Poster Session
All InterAction Meeting registrants are eligible to present a Conference Poster. The Poster Sessions will take place in the evenings in Thomas Great Hall on campus, where refreshments and dinner are also served. Poster Abstracts (300-500 words) with Title, Institution, Authors and Contact Information should be submitted to barry.hardy -[at]-
douglasconnect.com  Abstracts will be considered based on date of submission and quality, and will be reviewed and accepted as they are received. To be considered for the formal program, they should be submitted at the very latest by 31 August 2008.

Download Program Brochure (pdf):

Download eChemProgramBrynMawr08-Final-v3.pdf

Contact:
Program: Dr. Barry Hardy, eCheminfo Community of Practice, Douglas Connect. Tel: +41 61 851 0170. barry.hardy -[at]- douglasconnect.com

Registration Enquiries: Nicki Douglas, Douglas Connect, Baermeggenweg 14, 4314 Zeiningen, Switzerland. Tel: +41 61 851 0461. echeminfo -[at]- douglasconnect.com or go to:

http://echeminfoBM810.eventsbot.com

eCheminfo cheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Docking pKas Virtual Screening PDB Ligands PDB Chemogenomics ADME ADMET Free Energy Predictive Toxicology Docking Molecular Modelling Molecular Modeling pharmaceutical pharma meeting conference workshop Bryn Mawr Critical Path toxicology Bursary Life Sciences Pharma Innovative Medicines 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

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

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