This document announces a 10th anniversary conference for COMPOUND LIBRARIES celebrating developments in compound library design, screening, and collaborations over the past decade. The conference will include presentations and workshops on topics such as next generation library design for protein-protein interactions and epigenetic targets, exploring new chemical spaces, and leveraging large datasets and analytics to enhance hit identification and optimization. It provides an agenda with over 60 speakers from pharmaceutical and biotechnology companies discussing challenges and opportunities in medicinal chemistry and compound library design and screening.
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 eq@iqpc.de | www.compound-libraries.com/PM
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“Interesting range of presentations – Excellent Networking”
Stefan Oberbösch, Director Global Drug Discovery,
Head Medicinal Chemistry Technologies, Grünenthal GmbH
The mostestablished CompoundLibraries conferencein Europe
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