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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

Bursary Award for Drug Discovery Training Week in Oxford

The 5 Day eCheminfo Hands-on Drug Discovery Workshop Week will take place this year 21-25 July 2008 at the Medical Sciences Teaching Center, Oxford University, Oxford, UK. Topics to be covered include Virtual Screening & Docking; Structure-based Drug Design; Ligand Optimisation & Library Design; Structure Search, Similarity and Property Estimation; Data Mining, Analysis & Visualisation; Pharmacophore Modelling for Lead Identification; Fragment-based Drug Design; QSAR-based Predictive Toxicology; and Quantitative Spectrometric Data-Activity Relationship Modelling.

A Bursary Award sponsored by Tripos will be used to support the attendance of one academic participant, who may be working in any area of research related to drug discovery. To apply for the bursary please send an email with a) description of your research (ca. 500 words); b) your training needs (ca. 500 words), c) your CV to echeminfo -[at]- douglasconnect.com by 15 April 2008. 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 30 April. We gratefully acknowledge the sponsorship support of Tripos.

More information on the workshop program 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

Drug Discovery Workshop Week in Oxford

The 5 Day eCheminfo Hands-on Drug Discovery Workshop Week will take place this year 21-25 July 2008 at the Medical Sciences Teaching Center, Oxford University, Oxford, UK.

Topics to be covered include Virtual Screening & Docking; Structure-based Drug Design; Ligand Optimisation & Library Design; Structure Search, Similarity and Property Estimation; Data Mining, Analysis & Visualisation; Pharmacophore Modelling for Lead Identification; Fragment-based Drug Design; QSAR-based Predictive Toxicology; and Quantitative Spectrometric Data-Activity Relationship Modelling.

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 drug discovery software packages and an IT classroom are used by instructors and participants to work through problems.

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

Download Program as a pdf:

Download eChemProgramOxford08-v1.2.PDF

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

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

Structure-based Drug Design

Structurally-informed approaches have increasingly demonstrated their value in drug design since the first biologically-relevant X-ray structures became available 30 years ago. The impact of these methods and technologies on early lead discovery and lead optimization is significant. Issues that are of current relevance include:

- Are we maximizing the use of (the never-ending, increasing) current computer power in Structure-based Drug Design (SBDD)?
- Virtual Screening (VS) is usually applied to enrich datasets with high-activity compounds. The "unusual" application of VS to weaker kinase binders is an interesting area of exploration.
- Cross-docking applied to a structurally-rich CDK2 dataset can shed some light on the pros and cons of utilizing docking methods during lead optimization.
- What is the function of modeling water molecules in SBDD? Instead of ignoring (or deleting) them, their influence on binding affinity should be considered.
- What do we know, what do we we think we know or simply don’t know about SBDD?

On 17 October 2007 we will hold an eCheminfo Community of Practice conference session at Bryn Mawr College, Philadelphia to discuss latest advances in SBDD. The session will be chaired by Jose Duca (Schering-Plough) and includes a knowledgeable panel of speakers and discussion leaders: Daniel Cheney (Bristol-Myers Squibb), Natasja Brooijmans (Wyeth), Jose Duca (Schering-Plough), Terry Stouch (JCAMD) and Julian Tirado-Rives (Yale). A description of the session with presentation abstracts follows:

Structure-based Drug Design
http://echeminfo.com/COMTY_conferencesprog07sbdd

(Please follow continuation to read abstracts)

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

Drug Discovery Workshop, Oxford, September 10-14

I am pleased to announce that we will be holding the hands-on eCheminfo
Drug Discovery Workshop week a second time this year in Oxford the week
of 10-14 September. First option on places will go to the waiting list from
the June workshop but there nevertheless still are additional places available.
If interested in attending, please see links below for further information:

Latest Advances in Drug Discovery Design & Planning Methods
a Hands-on 5 Day eCheminfo Advanced Training Workshop Week

25-29 June 2007 (registration closed) AND 10-14 September 2007

Chemistry Research Laboratory, Oxford University, Oxford, UK

Brochure: http://www.douglasconnect.com/files/eChemProgramOxford07-Sept-v1web.PDF
Abstracts and Bios on Website: http://echeminfo.colayer.net/COMTY_training
Photos from Class of 2006: http://www.echeminfo.com/COMTY_oxfordphotos06
Feedback from Class of 2006: http://www.echeminfo.com/COMTY_oxfordfeedback06

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

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