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We are celebrating our 10th anniversary for
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10 Years Compound Libraries: Developments and trends in design,
screening & cooperation
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10th International Conference Compound Libraries 2014

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Maximizing information in early-phase R&D for an optimal library design and target selection

We are excited to conduct the 10th annual meeting of the formerly known Compound Libraries conference! Over the last decade we have provided the pharmaceutical R&D community with a wonderful platform for exchanging knowledge and ideas about how best to optimize the qualification of drug candidates.

We have hosted almost all major pharmaceutical companies and heard dozens of case-studies relating to important and acute issues. When returning back to the programs from previous years, it is interesting to look at the timeline of changing approaches, trends and market-related developments. Our topical spectrum ranged from compound management and acquisition to collaboration frameworks, open access, library design, screening and analysis.
This year we bring you 15 case studies about the most burning issues in early-stage discovery today and offer you a valuable trend-analysis and networking with peers and colleagues from pharmaceutical companies, biotechs, CROs and academic research institutes.

Don’t miss our 10th anniversary and join us in Berlin to take part at our legacy conference!

Benefit from participating in discussions about the following topics:

-10 years perspective on synthesizing and designing compound libraries
-What is the role of ligand efficiency metrics in drug discovery? Have your say in this controversial debate!
-Next generation library design - working towards better PPI and epigenetic libraries
-Exploration of bioactive and novel chemical space by application of privileged structure concept design
-Learn from Janssen’s experience with the assembly of the IMI European Lead Factory (ELF) library
-What is the real potential of macrocycles and are they the drugs of the future?

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10th International Conference Compound Libraries 2014

  1. 1. We are celebrating our 10th anniversary for COMPOUND LIBRARIES 2014 10YEARS ANDTHE PROGRESS WE’VE MADE! Benefit from participating in discussions about: • 10 years perspective on synthesizing and designing compound libraries • The role of chemistry in light of the dominance of biology • Next generation library design - working towards better PPI and epigenetic libraries • Top-down approach: Targeting the complexity of disease mechanisms • Learn more from 15 scientific case studies! Companies and institutions that have attended the meeting in previous years: • Johnson & Johnson • AstraZeneca • Les Laboratories Servier • Genmab B.V • LEO Pharma • MSD, Merck • Nycomed, Merz Pharmaceuticals • Schering-Plough Research Institute • Orion Corporation • Pfizer, UCB Pharma • Bayer HealthCare • McDermott Will & Emery • Acraf S.p.A. Angelini Research Center • The Research Network RAND Europe • Dr. Reddy’s Laboratories • Almirall Alkermes • Gedeon Richter • University of Edinburgh • Actelion Pharmaceuticals • Novartis Pharma • Eli Lilly • GlaxoSmithKline • Actelion Pharmaceuticals Ltd. • Daiichi Sankyo Co., Ltd. • Boehringer Ingelheim Pharma • Inventiva, CNRS • Novartis Pharma AG • Sanofi-Aventis GmbH • Janssen Pharmaceutica NV • BASF SE,The European Lead Factory • Centre de Recherche en Cancérologie de Marseille (CRCM) • Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI • Mercachem, Institute of Pharmaceutical Sciences Université Bordeaux Ségalen • F. Hoffmann-La Roche Ltd. • ASINEX Ltd • Grünenthal Maximising information in early-phase R&D for an optimal target selection Interactive Workshops | Monday, 27 October 2014 09:00-13:00 Workshop 1 & Laboratory Visit - Screening A tour and a workshop at the Leibnitz Institute for Molecular Pharmacology Topic: Screening workshop: Automated compound store for small molecule screening 14:00-16:00 Workshop 2 Design of targeted libraries by in silico exploration of the synthetically highly feasible chemical space 16:30-18:30 Workshop 3 Why our data won’t correlate? Critical data analysis and investigation of the major causes for lack of correlation Learn from these expert speakers amongst others: 27 – 29 October 2014 | Steigenberger Hotel Berlin, Germany Dr Jonas Boström, Principal Scientist, Medicinal Chemistry, AstraZeneca CVMD iMED Dr Gerhard Müller, Senior Vice President Medicinal Chemistry, Mercachem B.V. Dr Zoran Rankovic, Research Fellow, Eli Lilly Professor Helen Osborn, Head of Department and Professor of Medicinal Chemistry, University of Reading To Register | T +49 (0)30 20 91 33 88 | F +49 (0)30 20 91 32 10 | E | SA V E up to € 750,-w ith ourEarly Bird discountifyou book and pay by the 1 A ugust2014 “Interesting range of presentations – Excellent Networking” Stefan Oberbösch, Director Global Drug Discovery, Head Medicinal Chemistry Technologies, Grünenthal GmbH The mostestablished CompoundLibraries conferencein Europe
  2. 2. 10 Years Compound Libraries: Developments and trends in design, screening & cooperation 10 years Compound Libraries: From acquisition to innovation in R&D and collaborations • How do we do it now in comparison to 10 years? • Trends in hit finding and implications on compound selection, screening and analysis • The role of chemistry in the light of the dominance of biology • Room for innovation – compounds of the future Library design: New chemical space exploration for novel libraries Next generation libraries – the right compounds for the right targets • What do we mean by “next generation”? • Trends in library design according to targets • Which targets/therapeutic areas seem promising • Compounds for targets – case study and discussion Designing compounds for gram-negative bacteria • Understanding bacteria morphology • Synthesis and biological analysis of enzyme activated prodrugs • The growing need for compounds for gram-negative bacteria • Case study and discussion Challenging chemical space: Designing PPI and antibacterial libraries • PPI inhibition – over coming major constraints: • Biophysical parameters • Chemical parameters • Conceptual parameters • The absence of specific databases: Challenge for the chemo-informatic community Exploring new chemical space for novel libraries • Most challenging target classes • Applying Med-Chem optimization parameters • Binding kinetics • Project presentation and discussion New approaches for analysing compound properties, target validation and hit-to-lead optimization Using matched molecular series for prospective medicinal chemistry • The availability of large amounts of data across a broad set of targets • Leveraging vast SAR datasets to predict new SAR trends • Ways for exploiting “Big Data” for the prediction of R-groups - improving binding affinity • What is the basis for predictive success – extending traditional matched- pairs) to matched series Strategic applications of flow chemistry within drug discovery • Benefits flow chemistry applications • Accessibility of chemical space • Enhanced reactivity or expedited scalability • Creating “smart” for optimising lead generation Developing biophysical essays and test for enhancing our knowledge about binding the compounds to protein targets • The infrastructure needed • Essay design and purpose • Case study: Designing the library • Building up an NMR team in-house or opting for external expertise? Broadening the scope - targeting towards the complexity of disease mechanisms • The need for a different kind of approach – beyond the targeted compound or small molecule • Understanding disease-relevant interactions • How the target dictates the type of molecules? Panel Discussion Challenges and opportunities for today’s medicinal chemist • What are the major considerations for medicinal chemists today? • The role of chemistry in library design • What has changed in the last decade in the way med. chemistry is applied for drug discovery Reception and networking Come and celebrate with us the 10th anniversary of compound libraries! New approaches for analysing compound properties, target validation and hit-to-lead optimization How can we make discovery “smarter”? The Role of “big data” and analytics in filling out the pipeline • The potential value of data science techniques • Predictive modeling of biological processes - identifying new potential- candidate molecules • How can integration of all data affect target validation and the selection of compounds? • Leverage new discovery technologies • Is it worth investing in improving big-data analytical capabilities? How to make most of in-house compound collections:The traditional single target HTS approach vs. alternative screening scenarios • The failure of high affinity/high specificity compounds (“one-target, one- disease”) • A change of paradigm: modulation of multiple targets simultaneously - “dirty drugs” • Multiple-target approaches: Challenges, pitfalls and successes • The need of novel computational and mathematical concepts for modelling complex data Managing interdependence among biological and physical properties - Integrating predictive ADMET into hit-to-lead optimization • Guidelines • Case study analysis • Diagnosing ADMET problems and steering discovery program in the right direction • Lessons-learned and discussion Macrocyclic compounds – how should medicinal chemists improve their properties? • Tackling complicated targets • Changes in biological and physic-chemical properties that macrocyclization can afford • Designing macrocyclic compounds Increasing the quality of drug candidates: Optimization of fragments, hits and leads by applying binding efficiency metrics • Quantification of molecular properties • Optimizing ligand efficiency values • Fragment library design Charting new bioactive space for drug discovery – finding an exclusive route towards efficient lead identification • Design and synthesis of Fsp3-enriched scaffolds • Pre-engineering kinetic signatures • Target family-centric libraries for epigenetic targets and PPI Round Table groups - Practical experience - Discuss challenges: Presentation of discussion results in the plenum Screening From target-based screening back to phenotypic screening • The prevalence of target-based screening • Data analysis takes us back to phenotypic screening – why? • The advantages of phenotypic screening vs. target-based screening • Essay development, selection of relevant models and target identification How can screening of mixtures help us validate promising candidates • How can it help with target validation and the hit-to-lead process • What mixtures make sense to screen? In what assay to screen them (learning, functional, cellular)? • Designing new libraries after identification of hits in mixtures • The benefits of screening natural extracts and natural-like compounds The challenge of reducing the compound number without reducing the quality of the leads • How do we quality design our libraries and new screening campaigns for those new targets • How do we design small molecules that might interact with the protein to protein interactions • The quality of the samples, storage & logistics for cost effectiveness • How do we increase diversity of structures The role and significance of polypharmacology for the early drug discovery stage • How to predict polypharmacology • How to use known drugs • Polypharmacology at the early library set up, how far can you design it Summary keynote and open discussion • Have your say! – Final comments from the audience and feedback • Lessons learned and suggestions for next year discussions Scientific Programme Day 2 | Wednesday, 29 October 2014 Design & Screening Optimizing Properties CADD Scientific Programme Day 1 | Tuesday, 28 October 2014