latest advances in drug discovery
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Seminars and panel discussions
Associated workshops to exploreand discuss topics further
Poster session and networkingevents in the evenings
...with a format designed to maximizeInterAction...
Thank you to our sponsors:
For further information, abstracts, andspeaker bios, see
...and also attend InnovationWell’srelated sessions...
Systems Toxicology
Knowledge Management in R&D
Further details on www.innovationwell.net
Thank you to our sponsors:
Community of Practice forApplications of Cheminformatics &Chemical Modeling to Drug Discovery
Virtual Screening & Docking
Structural Biology
Fragment-based Drug Discovery
Structure-based Drug Design
Predictive ADME/Toxicology
Join industry experts to find outwhat’s new in these fields...
Latest Advancesin Drug Discovery& DevelopmentInterAction Meeting • October 2007
Bryn Mawr College, Philadelphia, PA
www.echeminfo.comDoug
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Join the experts to discuss and advance best practices and build trust in comparison studies...
•Practices for ligand preparation•Practices for target preparation
•Practices for scoring•Rules and execution of comparison studies
•Practices for docking (including placement,energy & entropy calculation, constraints)
•Wiki-supported documentation anddiscussions pre- and post-workshop
Facilitated by: Christopher Austin (NIH), Jerome Hert (UCSF), Gerard Kleywegt (Univ. Uppsala),Xavier Barril (Univ. Barcelona), Barry Hardy (Douglas Connect), Paul Hawkins (OpenEye Scientific Software),Darryl Reid (SimBioSys), Kay Perry (Univ. Pennsylvania), Woody Sherman (Schrodinger)
Pharmacological Networks of Proteins Derivedfrom the Similarity between their Ligand-SetsJerome Hert (UCSF)
How Important is Binding Entropy of Relative Motionsin Protein-Ligand Docking & Virtual Screening?Anatoly Ruvinsky (University of Kansas)
De Novo and Fast-follower Designof Novel Therapeutic CompoundsWilfried Langenaeker (Silicos)
Generation and Analysis of Large QuantitativeHigh Throughput Screening DatasetsChristopher Austin (NIH)
Selectivity, Diversity and Pose Quality in VirtualScreening: the case for post-docking analysisJohn W. Liebeschuetz (CCDC)
Best Practice: AvoidingBias in Virtual ScreeningGunther Stahl (Tripos)
Combining Methods for VHTS:Ligand-based LASSO & Structure-based eHITSZsolt Zsoldos (SimBioSys)
Further Adventures in Shape SpacePaul Hawkins (OpenEye Scientific Software)Dealing with Active Site Plasticity using GOLD
Robin Taylor (CCDC)
Virtual Screening & DockingChair: Christopher Austin (National Institutes of Health)
A Small Change with Large Consequences:a tale of two conformationsCharles Lesburg (Schering-Plough)
Fundamental Differences between High- andLow-Affinity Complexes of Enzymes and Neo-EnzymesHeather Carlson (University of Michigan)
Protein Crystallography: not as simple as ABC then?Gerard Kleywegt (University of Uppsala)
Assignment of Protonation States & Geometriesto Macromolecular Structures Using UnaryQuadratic OptimizationPaul Labute (Chemical Computing Group)
Structure-based Prediction ofSmall-Molecule DruggabilityAlan Cheng (Amgen)
Drug target Modeling: ligands tellus more than we thinkAjay Jain (UCSF)
Structural BiologyChair: Max Cummings (Johnson & Johnson PR&D)
A Computational Protocol toFragment-based Drug DesignFrançois Delfaud (Medit)
Thank you to our sponsors:
Don’t miss this evening’sPoster Session
Thank you to our sponsors:
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Taking Advantage of Current ComputationalCapacities: applications of high-resolutiontechniques in computer-assisted drug designDaniel Cheney (Bristol-Myers Squibb)
Realistic Virtual ScreeningAssessment in KinasesNatasja Brooijmans (Wyeth)
Cross-Docking vs. Scoring:is overfitting the third wheel?Jose Duca (Schering-Plough)
Ligand/Protein Binding in Structure-based Drug Design: examples of therole of water and caveats in its treatmentTerry Stouch (JCAMD)
Ideas, Approaches & Progress inStructure-based Drug DesignJulian Tirado-Rives (Yale)
Structure-based Drug DesignChair: Jose Duca (Schering-Plough)
NMR in Target Profiling andCompound File EnhancementChaohong Sun (Abbott)
Fragment Evolution Strategies:Mastering Hyperspace JumpsXavier Barril (University of Barcelona)
Using Fragments to Couple Ligand-and Structure-based ApproachesWoody Sherman (Schrodinger)
Design of Beta-Secretase (BACE-1) Inhibitors:optimizing leads through in silico property-based fragment-scanningGeorgia McGaughey (Merck)
KEYNOTE: Fragment-based Discovery of Selective, orally BioavailableTyrosine Kinase Inhibitors for Targeted Treatment of Human CancersStephen Burley (SGX Pharmaceuticals)
Fragment-based Discoveryby SPR Imaging of ChemicalMicroarraysRenate Sekul (Graffinity)
Fragment-based Drug DiscoveryChair: Maria Kontoyianni (Crystax Pharmaceuticals)
Thank you to our sponsors:
Systems Toxicology
Biomarker Discovery, Validation &Implementation in Translational MedicineSalvatore Alesci (Wyeth Research)
Determination of New Biomarkers for LiverToxicity in the Form of Stabile Isotope LabeledMetabolites, Laszlo G. Boros (SIDMAP)
Metabonomics of Acute RenalFailure in Children duringCardiopulmonary Bypass SurgeryRichard Beger (FDA)
Multivariate Approach to the Informative Set of GenesDarius M. Dziuda (Central Connecticut State University)
Structured Knowledge Transfer & Integration ofPre-Clinical Biomarker Data for Decision-Makingin Drug DevelopmentFred Cohen (Fast Track Systems)
Don’t miss this evening’sPoster Session with
refreshments & barbecue
Thank you to our sponsors:
Our special thanks go toCollene Wells for some of theimages of Bryn Mawr Campusused in this brochure
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Drugs, Drug-Likeness, Metabolism, AntimicrobalsArtem Cherkasov (University of British Columbia)
Predictive ADME/ToxicologyChair: Tony Hopfinger (University of New Mexico College of Pharmacy)
Bio- and Chemoinformatics Applications inDiscovery of Multitargeted DrugsVladimir Poroikov (Russian Academy of Sciences)
ADME/Tox Modeling from Informaticsto Structure-based ParadigmsTony Hopfinger (Univ. New Mexico)
QSAR Screening for CarcinogenicPotential Using Multiple Modelsand Software PlatformsJoseph Contrera (FDA)
In-silico Prediction of Chemical Toxicity:Lazy-Structure-Activity-Relationships (LASAR) and the OpenTox FrameworkChristoph Helma (Univ. of Freiburg and in-silico toxicology)
Application of Global and Local in Silico Modelsto Predict Pharmacokinetic PropertiesJudith Madden (Liverpool John Moores University)
Toxico-Cheminformaticsin Support of PredictiveToxicologyAnn Richard (EPA)
Predictive ADME/ToxicologyForum & Workshop
Methods and procedures for secure testingof commercial data that could be acceptable toindustry
Impact of knowledge management approaches
Frameworks for computational model testingand validation
Collaboration & community support structuresand environments
Drugs, Drug-Likeness, Metabolism, AntimicrobalsArtem Cherkasov (University of British Columbia)
Bayesian Modeling of Numerical Data forADME Property PredictionAnthoy Klon (Pharmacopeia Drug Discovery)
Comparison of TEFs and REPs Predicted by Quantitative Spec-trometric Data-Activity Relationships and REPs Determined by aLuciferase Gene Expression Assay for 1,3,7,8-TCDD and1,2,3,4,7-PeCDDRichard Beger (FDA)
Predicting PhospholipidosisInducing PotentialDennis Pelletier (Pfizer)
Predictive ADMET at the NCIJoseph Tomaszewski (NCI)
Towards Cognizant Data Models for SARand Modeling of ADME/Tox PropertiesEric Jamois (Strand Life Sciences)
Predictive ADME/ToxicologyChair: Tony Hopfinger (University of New Mexico College of Pharmacy)
Latest advances in QSAR and ADME/Toxmethodologies and resources
Impact of government and regulatorypolicy and legislation in the US & Europe
Potential barriers for replacing animaltesting by alternative approaches
Actions for data integration and knowl-edge-sharing between initiatives
The role of semantic web approaches in unit-ing structured data from multiple resources
The role of natural language processing forprocessing unstructured information
Extraction of data from the scientific literature
Application of advanced search and agenttechnologies
Predictive ADME/ToxicologyForum & workshop activity
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Registration Fees Regular Academic
Full Pass (Meeting & Workshops) $1400 $700
Day Pass (any single day) $500
Screening & Docking only $1000
Predictive Tox/ADME only $1000
Payments can be made by bank transfer, cheque orcredit card: Amex, MasterCard, Visa
5 ways to register...
Online echeminfo.com(Ticket Office is only visible after login)
eMail [email protected]
Phone +41 61 851 04 61
eFax +44 870 112 38 44
Post Douglas Connect, Baermeggenweg 14,4314 Zeiningen, Switzerland
Founded in 2003, eCheminfo is an ongoing Communityof Practice (CoP) committed to the core value of outreachwith diverse groups in the commercial, government andacademic sectors for the sharing of best practices and thedevelopment of strategies, resources and methodologiesthat address specific issues in improved drug discoveryand productivity.
Program Morning Afternoon
Virtual Screening & Docking 15, 16 15, 16
Structural Biology 16
Fragment-based Drug Discovery 17
Structure-based Drug Design 17
Predictive Toxicology/ADME 17, 18, 19 17, 18, 19
Register now for eCheminfo’s InterAction Meeting on
Latest Advances in Drug Discovery & Development