Community of Practice forDrug Discovery & Development

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Latest Advances inDrug Discovery DesignMethods & ApplicationsDecember 2008 · Hyderabad, India

The workshops & symposium will takeplace at the International Institute ofInformation Technology in Hyderabad

For the first time in India!

ThemesCheminformatics, Bioinformatics, MedicinalChemistry, Drug Discovery Innovation, Structure-based Drug Design, Screening, Docking, StructuralBiology, Predictive Toxicology, Predictive ADME

Sessions» Biophysical Simulation Applications

» Neglected Diseases Applications

» Drug Discovery Informatics

» Predictive ADME/Toxicology

... followed by an internationalSymposium & eCheminfo Community ofPractice InterAction Meeting ...

Co-organised in partnership by

» Douglas Connect, Switzerland

» IIIT, Hyderabad

» Jawaharal Nehru Univ., New Delhi

» Seascape Learning, New Delhi

» Class facilitation, discussions & supportled by an international faculty team ofexpert drug discovery applicationpractitioners

» Use leading drug discovery softwarepackages from BioSolveIT, Fujitsu, LeadMolecular Design, Molecular Networks,OpenEye and Schrodinger

» Further exercises and free trial softwarelicenses provided for continued workbeyond class

» Includes certificate and one year'smembership to eCheminfo

Hands-on and pragmatic trainingworkshop using leading drugdiscovery software...

A fully equipped IT classroomand a variety of software packages

will be at your disposalto work through the problems

posed by the instructors.

» Apply ligand-based virtual screening methods to workshopcase studies

» Generate conformers using OMEGA» Apply Shape-based similarity searching using ROCS» Query selection, database preparation and analysis of results» Understand the domain of applicability for virtual screening and

similarity searching» Identify the best tools for use in virtual screening against a

particular target class

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Pharmacophore Modelling for Lead IdentificationIndira Ghosh (Jawaharal Nehru University)

You will have ample opportunityto discuss your perspectivesand criticisms of the methodsstudied and you’ll take-awaykey nuggets of understandingfrom these intensive sessions.

» Increasing hit rate in screening with fragment-based libraries» Computation of binding free energy» De novo design of full-sized molecules from fragments» Computing the effects of solvation on binding affinity calculations» Address the importance of protein flexibility on fragment binding

Quantitative In Silico Fragment-Based Drug DesignJeff Wiseman (Locus Pharmaceuticals)

» Apply FlexX 3.0 protein-ligand docking to workshop case studies» Generate a library of molecules with high diversity» computation of binding of fragments» Use new ligand-based scaffold replacement tool Recore» Apply scaffold replacement on a variety of known active compounds» Learn pitfalls users need to be aware of in docking protocol preparation

Fragment-based Screening using Scaffold ReplacementPeter Oledzki (BioSolveIT)

» Selectivity and specificity profiles for the lead discovery process» The important chemical features needed for catalysis & binding» Identifying new valuable lead compounds by screening a large

compound library» Ligand-based Pharmacophore design for compound set design» Pharmacophore query derivation to search for new leads in a

database» Integrated approach of vHTS, Molecular Interaction Field and

Pharmacophore based methods

"Great week with a very well-balanceddistribution of talks, hands-on tutorialsand social events. All presentations veryrelevant and enough social activities to getthe participants to engage in discussions."WL, 2007

"I must say I tookhome a lot of newideas - things Iwould like to try outas soon as possibleto improve thesupport of the workof our medicinalchemists" UW, 2006

Virtual Screening using Ligand-based MethodsPaul Hawkins (Open Eye)

DouglasConnect

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"Plenty of diversity in topics. Ex-cellent facilities. I did not realisehow many tools were out there.The course structure was good.Social events facilitateddiscussion. Good contacts made.Put a lot in context. Hands-onapproach a big bonus overlectures." MM, 2006

Library Design Incorporating ADME Prediction & Metabolic PropertiesIsmael Zamora (Pompeu Fabra University and Lead Molecular Design)

Return to your lab with new ideas,best practices and software experiences

to maximise productivity in your owndrug discovery research activities.

» Carry out fingerprint based clustering to identify a diversesubset of inhibitors

» Use a set of core scaffolds (protocores) for lead identi-fication and optimization

» Select lead compound for aligning the protocores anddocking to the receptor

» Select a set of cores to be screened» Apply combinatorial screening workflow to obtain a focused

library» Prepare reagent files and potential attachment points on the

cores and dock

Core Hopping and Combinatorial Docking for Designing andScreening a Focused Library, Madhavi Sastry (Schrodinger)

» Study Molecular Structure-Biological Activity Relationships» Generate Molecular Descriptors» Develop Quantitative Structure-Activity Relationships (QSAR)» Detect Descriptors Relevant for Modeled Properties» Predict Toxicity, Carcinogenicity & Human Intestinal Absorption» Apply Semiempirical Quantum Chemistry Calculations

Prediction of Pharmacological Properties & QSAR AnalysisWojciech Plonka (Fujitsu Group)

» Prepare Protein-Ligand receptor site for Molecular Dynamics Simulation» Perform conformational sampling to estimate dynamically-averaged

properties» Estimate ligand receptor interaction energy» Estimate ligand induced motions of the receptor» Analyze simulated MD trajectories of peptide mimic-target complex to

understand the differential mechanism of binding

Molecular Simulation of Protein-Ligand ComplexesDhananjay Bhattacharyya (Saha Institute of Nuclear Physics)

» Study the integration of drug metabolism studies into the drug discovery process» Apply computational filters to classify compounds with "good" or "bad" pharma-

cokinetic characteristics» Design compounds with better ADME properties» Use several computational techniques for the rational design of new compounds

with improved metabolic properties, but at the same time retaining their pharma-cological effects

» Study model system of nonsteroidal anti-inflammatory drug celecoxib, a COX-2selective inhibitor and known CYP2C9 substrate

"Excellent workshop.Informative and enjoyablefrom start to finish. Lots ofnew ideas and best practicesto implement asap. It was agreat group with lots ofdifferent areas of expertisewhich made discussions veryinteresting and informative."NP, 2007

From Finding Active Compounds to Designing their SynthesisJohann Gasteiger (Molecular Networks)

» Calculate 1D, 2D and 3D molecular descriptors and physicochemical properties» Predict chemical or biological properties such as pKa values or CBG affinity» Visualise chemical spaces and datasets based on a self-organizing neural network» Separate molecules with different biological activities, for ligand-based lead discovery

and lead hopping» Compare results for different chemical libraries» Predict which cytochrome P450 isoform will be the major metabolizing enzyme of

drug candidates» Evaluate the synthetic feasibility of compounds from virtual chemical libraries» Use reaction database to design synthesis schemes for medicinal chemistry

Biophysical Simulation ApplicationsChair: V.N. Balaji (Jubilant Biosys)

Jeff Wiseman (Locus Pharmaceuticals)Applications of Fragment-based Drug Designin Drug Discovery

Chandra Verma (Bioinformatics Institute A*STAR)Computer Simulations open New Windows in Biology: Studiesof Modulation of the p53 Pathway

Harjinder Singh (IIITH)Applications of QM/MMin Drug Discovery

Dhananjay Bhattacharyya (Saha Inst. Nuclear Physics)Effect of Noncanonical Basepairs in Folding DoubleHelical Regions of Functional RNA Structures: MolecularDynamics Simulation Study

Symposium

Join our confirmed Workshop leaders &

Symposium speakers from China, Germany,

India, Japan, Poland, Singapore, Spain,

Switzerland and the USA for our inaugural

eCheminfo InterAction Meeting in Asia!

Neglected Diseases ApplicationsChair: Ganesh Balganesh (AstraZeneca)

Indira Ghosh (Jawaharal Nehru University)Finding Selective and Specific Needle(s) in a Haystack:Application of vHTS, Molecular Interaction Fields (MIF) andPharmacophore Design for Anti-malarial Compounds

B. Gopalakrishnan (IIITH,TCS)Virtual Screening for Thymi-dine Monophosphate KinaseInhibitors as AntitubercularAgents

Abhijit Mitra (IIITH)Modeling the Structure of ThioredoxinGlutathione Reductase from Schistosomamansoni: A Multifunctional Target forAntischistosomial Drug Discovery

Shekhar Mande (CDFD)Title TBA

Avadhesha Surolia (National Institute of Immunology)Title TBA

Ismael Zamora (Pompeu Fabra Univ./ Lead Molecular Design)Drug Design driven by ADME Prediction

Pramod Wangikar (IIT Bombay)Physiologically-based Pharmacokinetic(PBPK) Modeling to Predict Drug-DrugInteraction and Inter-individual Variation

Achintya Das (Strand Genomics)Blood-brain Barrier Models forLead Identification

R. Narayanan (TCS)Understanding the Limitations of ADME Models:A Medicinal Chemist's Perspective

Mingyue Zheng (Shanghai Inst. Materia Medica)In Silico Toxicity and Metabolism Prediction

Barry Hardy (Douglas Connect)The OpenTox PredictiveToxicology Framework

Don't miss thenetworking opportunites

of the poster sessionsand social activities!

Predictive ADME/ToxicologyChair: Kas Subramanian (Strand Genomics)

Johann Gasteiger (Molecular Networks)From Lead Discovery to the Design ofSyntheses

Sreedhar Rao (Ranbaxy)Structure-Aided InteractionDesign in Drug Discovery

Chandrika B-Rao (Piramal Life Sciences)Handling Protein Flexibility in ComputationalDrug Discovery

Vellarkad N. Viswanadhan (Jubilant Biosys)Computational Chemistry Supporting SmallMolecule Drug Design: A Few Case Studies

Discovery InformaticsChair: Barry Hardy (Douglas Connect)

Registrations are invited from drug discovery practitioners from industry, government research laboratories andacademic institutions (postgraduate level or higher).

You can register in any of these ways:

Online echeminfo.com (Ticket Office visible only when logged in)

Email echeminfo -(at)- douglasconnect

Fax +44 870 112 38 44 (efax)

Tel: +41 61 851 04 61

Post Douglas Connect GmbH Bärmeggenweg 14, 4314 Zeiningen Switzerland

Form Please complete the form below and submit

Organisations located in India should contact Sunil Chawlaor Om Prakash of Seascape Learning for local payment.

Online: www.seascapelearning.com

Email: sunil -(at)- seascapelearning.com

Tel: 91-9810305923 or 91-9717040656

Tel/Fax 91-11-25441683S

Post: Seascape Learning 271 Double Storey, New Rajinder Ngr. New Delhi 110060, India

Please accept my registration for Industry Government Academic

Training Workshop (Dec 15-18) USD 2500 USD 1900 USD 1250

Symposium (Dec 19-20) USD 1000 USD 750 USD 500

Training Workshop + Symposium (Dec 15-20) USD 3000 USD 2275 USD 1500

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