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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 echeminfo@douglasconnect.com

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