8:30-9:30    Target Centric versus Family Centric Panel
Discussion Points
• How to secure that target-based approach, target the intersection of
disease relevant gene products, and drugable targets 
• Target centric versus family centric - what is actually the most successful design philosophy or concept 
• Promiscuity versus selectivity of ligands 
• How to find novelty

Moderators
Dr. Magnus R. Björsne, Associate Director, Medicinal Chemistry; Head of Target Class Chemistry, AstraZeneca plc
Dr. Paul A. Tempest, Research Fellow, Synthesis and Supporting Technologies, Merck Research Laboratories
Dr. Laurent Gomez, Scientist, Chemistry, Johnson & Johnson
Dr. Timothy I. Richardson, Principle Research Scientists, Lilly Research Laboratories, Lilly Corporate Center
Dr. Nicolas Froloff, Director, Molecular Modeling, Cerep

Case Studies - Special Focus on GPCR’s

9:30-10:00    Complexity Generating MCC Reactions: Emerging Chemistry in Drug Discovery
Dr. Paul A. Tempest, Research Fellow, Synthesis and Supporting Technologies, Merck Research Laboratories
Multiple Component Condensation (MCC) reactions provide an efficient
mechanism for the synthesis of heterocyclic compounds. Libraries of compounds made via MCC chemistries allow rapid follow up including hit confirmation, SAR and scale-up opportunities. Specific chemistries for heterocyclic synthesis will be discussed as well as an example of MCC application into a GPCR related medicinal chemistry program.

10:00-10:30    Pyrazole-Based Series as Selective CCK1-Receptor Antagonists
Dr. Laurent Gomez, Scientist, Chemistry, Johnson & Johnson
The physiological effects of cholecystokinin (CCK) are mediated by two seven-transmembrane domain G-protein-coupled receptors: CCK1 and CCK2 receptors. Selective CCK1-receptor antagonists have shown clinical promise in the treatment of pancreatitis and IBS. The presentation will elucidate the rationale behind compound selection for a selective CCK1-receptor antagonist from a high-throughput screening campaign. The subsequent lead optimization approach involved parallel solution and solid phase synthesis, rational computer-aided drug design, and combinatorial data analysis. The utility of library syntheses to evaluate non-additive QSAR will also be discussed.

10:30-11:30    Coffee Break, Exhibit and Poster Viewing 

11:30-12:00    A Privileged-Structure Approach To Library Design and Optimization: The Discovery of Selective Melanocortin-4 Agonists
Dr. Timothy I. Richardson, Principle Research Scientists, Lilly Research Laboratories, Lilly Corporate Center
The modification of privileged structures as a lead generation strategy for peptide hormone G-protein coupled receptors (GPCRs) is well established [1]. We designed GPCR biased libraries with phenylpiperazine and phenylpiperidine as privileged-structure scaffolds. These scaffolds were modified with a diverse array of amino acids and acids using parallel, solid-phase synthesis. The libraries were screened for selective MC-4 agonists using a functional assay. The strategy identified, as potential lead compounds, aryl piperazines attached to the amino acid D-p-Cl-Phe-OH which was caped with D-1,2,3,4-tetrahydroisoquinoline-1-acetic acid or D-2,3-dihydro-1H-isoindole-1-acetic acid. The ligands were further optimized for MC-4 agonism by modification of the aryl piperazine using parallel, solution-phase synthesis. This iterative, directed optimization of privileged structures should be generally applicable to the design of biased libraries for peptide hormone GPCRs.

12:00-12:30    QSAR Design and Synthesis of an Original CNS-Focused Library
Dr. Nicolas Froloff, Director, Molecular Modeling, Cerep
We have developed a diverse CNS-focused library based on a systematic analysis of CNS action of most drugs on the market, as well as clinical candidates and reference compounds, which are part of our BioPrint® database. An original and predictive QSAR model will be presented, as well as its use to select and synthesize a library of CNS-focused compounds. Several original chemotypes have been identified and will be presented.

1:45-2:15    TBA
Dr. Mark Player, Team Leader, Lead Generation, Johnson & Johnson Pharma
MCR Feature
2:15-2:45    Palladium-Catalyzed Processes as an Entry to Domino- and Multicomponent Reactions
Dr. Thomas J. J. Mueller, Organic Chemistry Institute, University of Heidelberg
Palladium catalyzed coupling-isomerization and coupling-cycloisomerisation processes are a new access to highly diverse functionalities such as enals, enones and ynones. These functionalities and the mild reaction conditions of palladium catalysis are perfectly suited for the elaboration of multicomponent syntheses of carbo and heterocycles as well as domino reactions.

2:45-3:45    Refreshment Break, Exhibit and Poster Viewing (Last Chance to view)

3:45-4:00    Sponsored Message and Chairperson's Remarks Jorge Manrique, Director of Professional Services CambridgeSoft Corporation	Sponsored by

4:00-4:30    PACE, a Software Tool to Enable Efficient High-Throughput Chemistry
Dr. Marcus Bauser, Senior Research Scientist, Bayer HealthCare AG
High-throughput chemistry (HTC) is a key technology for lead discovery and optimization. Efficient synthesis and purification techniques provide a throughput of thousands of compounds per month. The handling of logistics and documentation on this scale is essential. Since no satisfying software was available, it was necessary to develop our own. The PACE (Process Automated Chemistry for Excel) program was developed in a joint project between Bayer HealthCare and Bayer Business Services. PACE handles all data from enumeration of a library and running complex logistics devices up to generating a patent-conform print out, giving the library the same IP standard as classical hand made compounds.

4:30-5:00    Electronic Lab Journals - A Seven-Year Case Study
Dr. Magnus R. Björsne, Associate Director, Medicinal Chemistry; Head of Target Class Chemistry, AstraZeneca plc
Knowledge management and solid documentation of experimental procedures is increasingly important as the technologies for efficient chemistry are improving and the competitiveness of the industry is becoming more and more challenging. AstraZeneca R&D Mölndal have, in collaboration with external software vendors, 
developed an electronic lab journal, which allows for full knowledge management and routines in alignment with current demands on IP documentation and globally accessible data. The expectations on what electronic lab journals should provide differ and the presentation will highlight our experiences from the perspective of the chemist. 

5:00-5:30 Implementation of an Electronic Notebook - Searching, Sharing, and Archiving Information
Dr. James Rizzi, Director of Computational Technologies, Computational Chemistry, Array BioPharma
Array BioPharma has been using an electronic notebook for the past five years. This
presentation will focus on our experience of changing traditional paper notebooks into a company-wide electronic notebook (ELN). Discussions will include the philosophy of our organization, cultural issues that were addressed, and how we handle legal concerns.

5:30-5:45    E-Chemistry Leading Concerns
Dana Gordon, Foley Hoag LLP