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| Program & Agenda | | Community of Practice InterAction Meeting, Autumn 2006
held at Bryn Mawr College, Philadelphia (16-19 October 2006)
Conference Proceedings to be made available through website during Spring 2007
Next meeting at Bryn Mawr, 15-19 October 2007 | | Session Topics: Structure-based Drug Design, Virtual Screening, Docking, Predictive Toxicology, Medicinal Chemistry, Metabolomics, Biomarkers, Drug Discovery Innovation, Critical Path Advances in Drug Development, Innovation & Knowledge Management in R&D and Clinical Research, Decision Support, Drug Safety, Electronic Laboratory Notebooks | Format: Seminars, Roundtables, Presentations, Panel Q&As, Discussions, Break-out Workshops, Web-supported, Evening Networking, Poster Session, Knowledge Cafe & BBQs.
NOTE: Abstracts & Biography Information can be located on InnovationWell from http://www.innovationwell.net/COMTY_conferenceprogram/....
Program & Agenda
MONDAY 16 OCTOBER
07.30 Registration & Welcome Coffee Opens, Thomas Great Hall
InnovationWell InterAction Meeting Session, 09.00 – 13.00 [Thomas 224]
Utilising Knowledge Management to increase R&D Productivity along Critical Paths
Chair: Michael Liebman (Windber Research Institute)
09.00 Chair’s Introduction & Opening Remarks
09.15 Delia Y. Wolf (Harvard Medical School), What a Quality Assurance Program can do to Facilitate Clinical Research and Development Process
09.40 Peter Gates (Johnson & Johnson PR&D), A Framework for Research Informatics
10.05 Jonathan Sheldon (InforSense), Building an Informatics Infrastructure for Translational Research
10.30 Coffee Break
11.00 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
11.25 Jian Wang (Biofortis), Knowledge Management for Translational Research
11.50 Jeff Spitzner (Rescentris), Applying Knowledge Assessment Techniques to improving Productivity in Life Science Research
12.15 Panel Discussion
13.00 Lunch
eCheminfo InterAction Meeting Session, 08.30 – 13.00 [Thomas 110]
Structure-based Drug Design
Chair: Frank Hollinger (Locus Pharmaceuticals)
08.30 Chair’s Introduction & Opening Remarks
08.45 Erin Duffy (Rib-X), Structure-Based Drug Design Targeting Infectious Disease
09.10 Mike Malamas (Wyeth), Structure-Based Design of Estrogen Receptor-beta Selective Compounds
09.35 Frank Hollinger (Locus Pharmaceuticals), Harnessing the power of Structure Based Drug Design using a Fragment Based Approach
10.00 Debananda Das (National Cancer Institute), Structural Interactions of CCR5 with HIV-1 entry inhibitors
10.30 Coffee Break
11.00 Max Cummings (Johnson & Johnson PR&D), Small Molecule Inhibitors of Protein-Protein Interactions
11.25 Jose Duca (Schering-Plough), Using ab initio calculations as routine tools to help design CDK2 inhibitors
11.50 Paul Labute (Chemical Computing Group), High Strain Energies of Bound Ligands
12.15 Panel Discussion
13.00 Lunch
InnovationWell Workshop Activity, 14.00-18.30 [Thomas 224]
14.00-15.30 Carrying out an Onsite Audit and Self-assessment in Clinical Trial Management, Delia Y. Wolf (Harvard Medical School)
15.30 Coffee Break
16.00-17.15 Knowledge Assessment in R&D – Impact on Project Management & Research Productivity, Barry Hardy (Douglas Connect) & Jeff Spitzner (Rescentris)
17.15-18.30 Information Management Needs by Translational Researchers, Jian Wang (Biofortis)
18.30 Drinks & BBQ [Thomas Great Hall & Cloisters]
eCheminfo Workshop Activity, 14.00 – 18.30 [Thomas 110]
14.00-14.45 Quantum Biochemistry Workflows, Lance Westerhoff (QuantumBio)
14.45-15.30 Fragment- and Structure-Based Drug Design, Zenon Konteatis and Jennifer L. Ludington (Locus Pharmaceuticals)
15.30 Coffee Break
16.00-17.00 Advanced Techniques in Pharmacophore Perception and Successful Applications in Drug Design, Osman F. Güner (Turquoise Consulting)
17.00-17.45 Advances in Virtual Screening and Structure-based Drug Design, Hege Beard and Shashi Rao (Schrodinger)
17.45-18.30 Hypothesis generation from docking results using activity measurements, interaction fingerprints, clustering and 2D visualization methods, Alex Clark (Chemical Computing Group)
18.30 Drinks & BBQ [Thomas Great Hall & Cloisters]
TUESDAY 17 OCTOBER
InnovationWell InterAction Meeting Session, 09.00 – 13.00 [Thomas 224]
Decision Support for Research & Development
Chair: Dennis Underwood (Praxeon)
09.00 Chair’s Introduction & Opening Remarks
09.15 Peter Henstock (Pfizer), The Role of Systems Biology and Knowledge Management in Advancing Toxicology Knowledge in Big Pharma
09.45 Craig Liddell (Epacris), Advanced Technology in Support of Analytics in the Life Sciences
10.15 David Mosenkis (Spotfire), Case Studies in Using Interactive Visual Analytics to Accelerate Drug Development
10.45 Coffee Break
11.15 Joel Hoffman (Insightful), Management Reporting of Clinical Trial Programs, Portfolios, and Studies: Managing Risks / Managing Projects
11.45 Dennis Underwood (Praxeon), Searching for Answers in Drug Development: The Game of Twenty Questions
12.15 Panel Discussion
13.00 Lunch
eCheminfo InterAction Meeting Session, 09.00 – 13.00 [Thomas 110]
Screening
Chair: Stan Young (National Institute of Statistical Sciences)
09.00 Chair’s Introduction & Opening Remarks
09.15 Stan Young (National Institute of Statistical Sciences), Analysis of HTS data using Recursive Partitioning
09.40 John Irwin (UCSF), Investigating bias in Docking Screens with Target, Ligand and Decoy Benchmarking Sets
10.05 Deepak Bandyopadhyay (Johnson & Johnson PR&D), A new Self-organizing Algorithm for Molecular Alignment and Pharmacophore Development
10.30 Coffee Break
11.00 Daryll Reid (SimBioSys), Virtual Ligand Screening with eHiTS
11.25 Neysa Nevins (GlaxoSmithKline Pharmaceuticals), A Critical Assessment of Docking Programs and Scoring Functions
11.50 William Douglas Figg (National Cancer Institute), Development of Angiogenesis Inhibitors - from Screening to the Clinic
12.15 Panel Discussion
13.00 Lunch
InnovationWell Workshop Activity, 14.00-17.30 [Thomas 224]
14.00-15.00 Applying Roadmap processes to the Clinical Trials Project Process, Joel Hoffman (Insightful)
15.00-16.30 Using Interactive Visual Analytics to Accelerate Drug Development, David Mosenkis (Spotfire)
15.30 Coffee Break
16.30-17.30 Innovation Management in R&D – an Enterprizer Briefing and Case Study, Joseph Bitran (Enterprizer)
eCheminfo Workshop Activity, 14.00-17.30 [Thomas 110]
14.00-14.45 Applications of Filtering and Similarity in Virtual Screening, Paul Hawkins (OpenEye)
14.45-15.30 Docking and Screening, Darryl Reid (SimBioSys)
15.30 Coffee Break
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.
16.00-21.00 Open Event on Knowledge Management in R&D [Thomas Great Hall]
16.30 Electronic Laboratory Notebook Presentations
Benchware Notebook: A True 'Enterprise-Class' ELN, Tamsin Mansley, Applications Scientist, Tripos
The Symyx Notebook Product Suite, Robin Smith, VP Product Strategy, Symyx
CERF - ELN Framework Requirements to Support Collaborative Multidisciplinary R&D, Jeff Spitzner, CSO, Rescentris
17.30 Open Seminars & Panel Discussion
Panel: Dennis Underwood (Praxeon), Peter Gates (Johnson & Johnson PR&D), Michael Liebman (Windber Research Institute), Barry Hardy (InnovationWell), Jeff Spitzner (Rescentris) and Robin Smith (Symyx)
19.30 Knowledge Café on Knowledge Management in R&D
20.30 Reception
More Information on Open Event on ELNs and Knowledge Management in R&D....
WEDNESDAY 18 OCTOBER
InnovationWell InterAction Meeting Session, 08.30 – 16.00 [Thomas 224]
Application of Metabolomics to Drug Discovery & Development
Chair: George G. Harrigan (Monsanto)
08.30 George Harrigan (Monsanto), An Overview of Developments in Metabolomics Approaches
08.45 Rick Beger (NCTR, FDA), FDA's Critical Path Initiative: Opportunities for Metabolomics
09.15 Alvin Berger (Metabolon), Application of Metabolomics to Biomarker and Off-Target Side Effect Identification in Marketed Drugs and New Chemical Entities
09.45 Gregory Banik (Bio-RAD), Toward Diagnosis of Diabetes by NMR-based Metabolomics
10.15 Teresa Garrett (Duke University), Identification of novel, minor lipids in total lipid extracts of Eschericia coli using Electrospray ionization mass spectrometry
10.45 Coffee Break
11.15 Susan Connor (Glaxo SmithKline), A Pharma Perspective on Metabolomics - the Opportunities and Realities
11.45 Laszlo Boros (SIDMAP), Tracer Substrate-based Metabolomics and the 2005 Nobel Prize award in Physiology & Medicine
12.15 Bruce Kristal (Cornell University), Serum Markers of Caloric Restriction
12.45 Lunch
13.45 Don Robertson (Pfizer), Uses and Abuses of Metabonomics in Pharmaceutical Preclinical Safety Assessment
14.15 Oliver Fiehn (UC Davis Genome Center), Standards in Reporting Initiative
14.45 Eric Nemec (Leco Corporation), Studies of Drug-Induced Liver Injury using Comprehensive 2D Gas Chromatography with Time-of-Flight Detection
15.15 Panel Discussion
16.00 Coffee Break
eCheminfo InterAction Meeting Session, 09.00 – 13.00 [Thomas 110]
Bench Scientists’ & Modellers’ Discussions on Discovery Tools & Modeling
Chair: Jim Wikel (Coalesix)
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: Osman F. Güner (Turquoise Consulting), James Arnold (AstraZeneca), Phil Edwards (AstraZeneca), Pete Connolly (Johnson & Johnson PRD), Victor Lobanov (Johnson & Johnson PRD), Jim Wikel (Coalesix)
09.00 Chair’s Introduction & Opening Remarks
09.15 Osman F. Güner (Turquoise Consulting), Computational Tools for Medicinal Chemists
09.40 James Arnold (AstraZeneca), Use of computational techniques in the discovery of low molecular weight non-peptidic beta-secretase inhibitors: Application of fragment screening and structure-based design to identify and progress millimolar affinity hits to sub-micromolar leads
10.05 Phil Edwards (AstraZeneca), The Discovery of low molecular weight non-peptidic beta-secretase inhibitors: Application of fragment screening and structure-based design to identify and progress millimolar affinity hits to nanomolar leads
10.30 Coffee Break
11.00 Michael Farnum (Johnson & Johnson PRD), Applying Chemical Intelligence to support Drug Discovery Researchers
11.25 Pete Connolly (Johnson & Johnson PRD), New Tools for Structure-Activity Relationship Visualization: Applications to Drug Discovery
11.50 Jim Wikel (Coalesix), Man, Machine & Drug Design
12.15 Panel Discussion
13.00 Lunch
InnovationWell Workshop Activity, 16.30-18.00 [Thomas 224]
16.30 NMR-based Positional Isotopomer Analysis in Metabolomics, Andrew N. Lane (JG Brown Cancer Center, U. Louisville)
17.00 Linking metabolic profiles to biological outcome, S. Stanley Young (National Institute of Statistical Sciences)
17.30 Understanding Metabolomics Mixtures with Principal Components Analysis, Gregory Banik (Bio-RAD)
eCheminfo Workshop Activity, 14.00-17.30 [Thomas 110]
14.00 in silico technology in drug discovery and development, Michael B. Bolger (Simulations Plus and USC School of Pharmacy)
14.45 Using Physicochemical Property Predictions to Overcome ADME Concerns at Lead Optimization, Sanji Bhal and Karim Kassam (ACD/Labs)
15.30 Coffee Break
16.00 MULTICASE Software for Toxicity Predictions, Gilles Klopman (Multicase)
16.45 Challenges of ADME/Tox Prediction, Bob Clark (Tripos)
18.00 Poster Session, Drinks and BBQ [Thomas Great Hall & Cloisters]
THURSDAY 19 OCTOBER
InnovationWell InterAction Meeting Session, 08.45 – 13.00 [Thomas 224]
Biomarker Discovery & Applications in Drug Development
Chair: Zentam Tsuchihashi (Bristol-MyersSquibb)
08.45 Chair’s Introduction & Opening Remarks
09.00 Zentam Tsuchihashi (Bristol-MyersSquibb), Many Layers of Biomarker Roles in Tumor Immunotherapy
09.30 Darius Dziuda (Central Connecticut State University), Multivariate BioMarkers Discovery
10.00 Michael Jones (Novartis), Application of Proteomics to Biomarker Discovery
10.30 Coffee Break
11.00 KEYNOTE: Keith Elliston (Genstruct), Harnessing the Power of Systems Biology – Delivering Mechanism-of-Action and Biomarkers in Drug Development
11.45 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
12.15 Panel Discussion
13.00 Lunch
eCheminfo InterAction Meeting Session, 08.45 – 16.00 [Thomas 110]
Predictive Toxicology
Chair: Curt Breneman (Rensselaer Polytechnic Institute)
08.45 Chair’s Introduction & Opening Remarks
09.00 KEYNOTE: Tudor Oprea (Univ. New Mexico), The Physical basis for the Rule of Five
10.00 Bob Clark (Tripos), The "Structures" in Structure-Activity Relationships
10.30 Navita Mallalieu (Roche Pharmaceuticals), A Roadmap for Integrating Modelling & Simulation in Pre-Clinical DMPK Research
11.00 Coffee Break
11.30 Curt Breneman (Rensselaer Polytechnic Institute), Predictive ADME : How do I know if my predictions will be useful?
12.00 Michael B. Bolger (Simulations Plus and USC School of Pharmacy), Integration of Early ADME using Property Estimation and PBPK Simulation
12.30 Alex Tropsha (UNC), The statistical significance vs. mechanistic interpretation of ADME/tox models
13.00 Lunch
14.00 Gilles Klopman (Multicase), Machine Intelligence in the Design of New Biologically Active Chemicals
14.30 Sanji Bhal & David Adams (ACD/Labs), An in silico Approach to Reduce the Burdens of Lead Discovery and Optimization
15.00 Panel Discussion
InnovationWell Workshop Activity, 14.00-15.30 [Thomas 224]
Ansgar J. Pommer (SkinSysTec), Analyzing in-situ Proteomics by Multi Epitope Ligand Kartography (MELK) for Detection of Diagnostic and Therapeutic Biomarkers
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