Community of Practice for Drug Discovery & Development www.echeminfo.com Latest Advances in Drug Discovery Design Methods & Applications December 2008 · Hyderabad, India The workshops & symposium will take place at the International Institute of Information Technology in Hyderabad For the first time in India! Themes Cheminformatics, Bioinformatics, Medicinal Chemistry, Drug Discovery Innovation, Structure- based Drug Design, Screening, Docking, Structural Biology, Predictive Toxicology, Predictive ADME Sessions » Biophysical Simulation Applications » Neglected Diseases Applications » Drug Discovery Informatics » Predictive ADME/Toxicology ... followed by an international Symposium & eCheminfo Community of Practice InterAction Meeting ... Co-organised in partnership by » Douglas Connect, Switzerland » IIIT, Hyderabad » Jawaharal Nehru Univ., New Delhi » Seascape Learning, New Delhi » Class facilitation, discussions & support led by an international faculty team of expert drug discovery application practitioners » Use leading drug discovery software packages from BioSolveIT, Fujitsu, Lead Molecular Design, Molecular Networks, OpenEye and Schrodinger » Further exercises and free trial software licenses provided for continued work beyond class » Includes certificate and one year's membership to eCheminfo Hands-on and pragmatic training workshop using leading drug discovery software...
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Latest Advances in Drug Discovery Design · Latest Advances in Drug Discovery Design Methods & Applications December 2008 · Hyderabad, India The workshops & symposium will take place
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Community of Practice forDrug Discovery & Development
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
www.echeminfo.com
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
www.echeminfo.com
"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)
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
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
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
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