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Program and Schedule
| | InterAction Meeting at Bryn Mawr, Philadelphia (15-19 October 2007) | Program Agenda and Schedule
MONDAY 15 OCTOBER
07.30 Registration & Welcome Coffee Opens, Thomas Great Hall
InnovationWell Workshop on Knowledge Management in R&D, 09.00 – 18.30 [Dalton 212A]
More Information on Workshop....
eCheminfo Forum and Workshop on Virtual Screening, 09.00 – 18.30 [Dalton 300]
facilitated by Jerome Hert (UCSF), Gerard Kleywegt (University of Uppsala), Barry Hardy (Douglas Connect), Darryl Reid (SimBioSys), Paul Hawkins (OpenEye Scientific Software), Kay Perry (University of Pennsylvania), Woody Sherman (Schrodinger), Frank Hollinger (FRESH Directions Consultancy)
More Information on Workshop....
09.00 Discussion of practices for ligand preparation
10.30 Coffee Break
11.00 Discussion of practices for target preparation
13.00 Lunch
14.00 Discussion of practices for docking (including placement, energy and entropy calculations, constraints)
15.30 Coffee Break
16.00 Discussion of practices for scoring
17.30 Discussion of rules and execution of comparison studies
18.30 Drinks & Dinner [Wyndham Alumnae House]
TUESDAY 16 OCTOBER
InnovationWell Workshop on Knowledge Management in R&D, 09.00 – 18.00 [Dalton 300]
eCheminfo InterAction Meeting Session, 09.00 – 18.00 [Thomas 224]
Virtual Screening & Docking
Chair: Christopher Austin (NIH) and Ajay Jain (UCSF)
More Information on Session including Abstracts and Biographies....
09.00 Chair’s Introduction & Opening Remarks
09.15 Jerome Hert (UCSF), Pharmacological networks of proteins derived from the similarity between their ligand-sets
09.40 Anatoly Ruvinsky (University of Kansas), How important is binding entropy of relative motions in protein-ligand docking and virtual screening? Analysis on the use of 11 scoring functions.
10.05 Gunther Stahl (Tripos), Best Practice: Avoiding Bias in Virtual Screening
10.30 Coffee Break
11.00 John W Liebeschuetz (CCDC), Selectivity, Diversity and Pose Quality in Virtual Screening: The case for Post-docking Analysis
11.25 Wilfried Langenaeker (Silicos), De novo and Fast-follower Design of Novel Therapeutic Compounds
11.50 Christopher Austin (NIH), Generation and Analysis of Large Quantitative High Throughput Screening Datasets
12.15 Panel Discussion
13.00 Lunch
14.00 Zsolt Zsoldos (SimBioSys), Combining methods for VHTS: ligand-based LASSO & structure-based eHiTS
14.25 Paul Hawkins (OpenEye Scientific Software), Further Adventures in Shape Space
14.50 François Delfaud (MEDIT), A Computational protocol to Fragment-Based Drug Design at PDB scale
15.15 Robin Taylor (CCDC), Dealing with Active Site Plasticity using GOLD
15.40 Coffee Break
eCheminfo InterAction Meeting Session, 14.00 – 18.00 [Thomas 110]
Structural Biology
Chair: Max Cummings (Tibotec)
More Information on Session including Abstracts and Biographies....
14.00 Chair’s Introduction & Opening Remarks
14.15 Charles Lesburg (Schering-Plough), A small change with large consequences: a tale of two conformations
14.40 Heather Carlson (University of Michigan), Fundamental differences between high- and low-affinity complexes of enzymes and non-enzymes
15.05 Gerard Kleywegt (University of Uppsala), Protein crystallography: not as simple as ABC then?
15.30 Coffee Break
16.00 Paul Labute (CCG), Assignment of Protonation States and Geometries to Macromolecular Structures using Unary Quadratic Optimization
16.25 Alan Cheng (Amgen), Structure-based prediction of small-molecule druggability
16.50 Ajay Jain (UCSF), Drug Target Modeling: Ligands Tell Us More Than We Think
17.15 Panel Discussion
18.15 Drinks & Dinner [Thomas Great Hall]
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WEDNESDAY 17 OCTOBER
InnovationWell InterAction Meeting Session, 09.00 – 13.00 [Thomas 224]
Systems-based Biology & Toxicology
Chair: Barry Hardy (Douglas Connect)
09.15 Laszlo G. Boros (SIDMAP), Determination of new Biomarkers for Liver Toxicity in the form of Stabile Isotope Labeled Metabolites
09.45 Richard Beger (FDA), Metabonomics of Acute Renal Failure in Children during Cardiopulmonary Bypass Surgery
10.15 Coffee Break
10.45 Darius M. Dziuda (Central Connecticut State University), Multivariate Approach to The Informative Set of Genes
11.15 Fred Cohen (Fast Track Systems), Structured Knowledge Transfer and Integration of Preclinical Biomarker Data for Decision Making in Drug Development
11.45 Barry Hardy (Douglas Connect), Knowledge Management, Research and Safety; ingredients, practices and initiatives
12.15 Panel Discussion
13.00 Lunch
Predictive ADME/Toxicology Forum and Workshop Activity, 14.00-18.00 [Dalton 300]
Chair: Tony Hopfinger (University of New Mexico College of Pharmacy) and Barry Hardy (Douglas Connect)
More Information on Workshop....
The agenda of this workshop will be designed so as to maximise interaction, discussion, issue resolution, and action plans for cooperation. Workshop activities will address specific challenges to progress in the field and areas where collaboration can support integration and alignment of programs and resources and reduction of duplication. An Innovation Cafe format will be used in which the group will define a scenario in which optimum confidence in predictive toxicology methods has been reached and will then prioritize steps for achieving that goal. The resulting roadmap should support action plans where cooperation between initiatives can accelerate the contribution of predictive toxicology methods to enhanced confidence in safety of new healthcare products and progressing the goal of reduction and replacement of animal testing by computational methods.
eCheminfo InterAction Meeting Session, 09.00 – 13.00 [Thomas 110]
Fragment-based Drug Discovery
Chair: Maria Kontoyianni
More Information on Session including Abstracts and Biographies....
09.00 Chair's Introduction & Opening Remarks
09.15 Chaohong Sun (Abbott), NMR In target profiling and compound file enhancement
09.40 Renate Sekul (Graffinity), Fragment based discovery by SPR imaging of chemical microarrays
10.05 Woody Sherman (Schrodinger), Using fragments to couple ligand- and structure-based approaches
10.30 Coffee Break
11.00 Georgia McGaughey (Merck), Design of Beta-secretase (BACE-1) inhibitors through in silico property-based fragment scanning
11.25 KEYNOTE: Stephen Burley (SGX Pharmaceuticals), Fragment-based discovery of selective, orally bioavailable tyrosine kinase inhibitors for targeted treatment of human cancers
12.15 Panel Discussion
13.00 Lunch
eCheminfo InterAction Meeting Session, 14.00 – 18.00 [Thomas 110]
Structure-based Drug Design
Chair: Jose Duca (Schering-Plough)
More Information on Session including Abstracts and Biographies....
14.00 Chair's Introduction & Opening Remarks
14.15 Daniel Cheney (Bristol-Myers Squibb), Taking advantage of current computational capacities: Applications of high-resolution techniques in computer-assisted drug design
14.40 Natasja Brooijmans (Wyeth), Realistic Virtual Screening Assessment in Kinases
15.05 Jose Duca (Schering-Plough), Cross-docking vs. Scoring: Is Overfitting the Third Wheel?
15.30 Coffee Break
16.00 Terry Stouch (JCAMD), Ligand/protein binding in Structure-Based Drug Design: Examples of the role of water and caveats in its treatment
16.25 KEYNOTE: Julian Tirado-Rives (Yale), Ideas, Approaches and Progress in Structure-Based Drug Design
17.15 Panel Discussion
18.00 Poster Session, Drinks and Dinner [Thomas Great Hall]
THURSDAY 18 OCTOBER
Joint InnovationWell/eCheminfo InterAction Meeting Session, 08.30 – 13.00 [Dalton 300]
Predictive ADME/Toxicology
Chair: Tony Hopfinger (University of New Mexico College of Pharmacy)
More Information on Session including Abstracts and Biographies....
08.30 Chair's Introduction & Opening Remarks
08.45 Joseph Tomaszewski (NCI), Predictive ADMET at the NCI
09.20 Artem Cherkasov (University of British Columbia), Drugs, Drug-Likeness, Metabolism, Antimicrobals
09.55 Dennis Pelletier (Pfizer), Predicting Phospholipidosis Inducing Potential
10.30 Coffee Break
11.00 Richard Beger (FDA), Comparison of TEFs and REPs Predicted by Quantitative Spectrometric Data-Activity Relationships and REPs Determined by a Luciferase Gene Expression Assay for 1,3,7,8-TCDD and 1,2,3,4,7-PeCDD
11.35 Anthony Klon (Pharmacopeia Drug Discovery), Bayesian Modeling of Numerical Data for ADME Property Prediction
12.10 Panel Discussion
13.00 Lunch
Predictive ADME/Toxicology Forum and Workshop Activity, 14.00-18.00 [Dalton 300]
Chair: Tony Hopfinger (University of New Mexico College of Pharmacy) and Barry Hardy (Douglas Connect)
More Information on Workshop....
This workshop will include discussion of the following topics:
* latest advances in QSAR and ADME/Tox methodologies and resources
* impact of government and regulatory policy and legislation in the US and Europe
* potential and barriers for replacing animal testing by alternative approaches
* actions for data integration and knowledge sharing between initiatives
* the role of semantic web approaches in uniting structured data from multiple resources
* the role of natural language processing for processing unstructured information
* extraction of data from the scientific literature
* application of advanced search and agent technologies
18.00 Poster Session, Drinks and Dinner [Thomas Great Hall]
FRIDAY 19 OCTOBER
eCheminfo InterAction Meeting Session, 08.30 – 13.00 [Dalton 300]
Predictive ADME/Toxicology
Chair: Tony Hopfinger (University of New Mexico College of Pharmacy)
More Information on Session including Abstracts and Biographies....
08.30 Tony Hopfinger (University of New Mexico College of Pharmacy), ADME/Tox Modeling From Informatics to Structure-Based Paradigms
09.00 Joseph Contrera (FDA), QSAR screening for carcinogenic potential using multiple models and software platforms
09.30 Christoph Helma (University of Freiburg and in silico toxicology) In-silico prediction of chemical toxicity: Lazy-Structure-Activity-Relationships (lazar) and the OpenTox framework
10.00 Vladimir Poroikov (Russian Academy of Sciences), Bio- and Chemoinformatics Applications in Discovery of Multitargeted Drugs
10.30 Coffee Break
11.00 Judith Madden (Liverpool John Moores University), Application of Global and Local In Silico Models to Predict Pharmacokinetic Properties
11.30 Ann Richard (EPA), Toxico-Cheminformatics in Support of Predictive Toxicology
12.00 Rishi R Gupta (Strand Life Sciences), Towards Cognizant Data Models for SAR and Modelling of ADME/Tox Properties
12.30 Panel Discussion
13.00 Lunch
Predictive ADME/Toxicology Forum and Workshop Activity, 14.00-16.00 [Dalton 300]
Chair: Tony Hopfinger (University of New Mexico College of Pharmacy) and Barry Hardy (Douglas Connect)
More Information on Workshop....
This workshop will include discussion of the following topics:
* methods and procedures for secure testing of commercial data that could be acceptable to industry
* frameworks for computational model testing and validation
* impact of knowledge management approaches
* collaboration and community support structures and environments
16.00 Close of Program
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