Overview | Day 1 | Day 2 | Day 3 | Download Brochure | Breakout Discussions

7:15am  Registration Open and Morning Coffee

8:45        Plenary Keynote Introduction

Using Molecular Medicine to do Therapeutic Development in the Network Age
Jay M. Tenenbaum, Ph.D., Chairman and Chief Scientist, CollabRx, Inc.

9:40       Grand Opening Refreshment Break in the Exhibit Hall

 MEETING THE Challenges IN MODERN MEDICINAL CHEMISTRY I

11:00     Chairperson’s Remarks
Hing L. Sham, Ph.D., Senior Vice President, Chemical Sciences, Elan Pharmaceuticals

 Challenge One: FRAGMENT-INSPIRED MEDICINAL CHEMISTRY

11:10     Fragment-Based Drug Discovery:
What Has It Achieved So Far?
Maria M. Flocco, Ph.D.,Senior Director, Head of Lead Discovery, Head of Structural Biology & Biophysics, Pfizer Global R&D

11:40     Identification of Dual H3 Antagonists/Serotonin Transporter Reuptake Inhibitors and Exploration of their Structure Activity Relationships
Nicholas Carruthers Ph.D., Senior Research Fellow, Drug Discovery, Team Leader, Neuroscience, Johnson & Johnson Pharmaceutical Research & Development L.L.C.
Depression is a major health issue, which is routinely treated with selective serotonin reuptake inhibitors.  However these agents, although displaying a favorable effect on mood, often fail to improve cognitive impairment and fatigue, which often accompany depression.  In pre-clinical studies histamine H3 antagonists have demonstrated both pro-cognitive and wake-promoting effects suggesting that the combination of activities may have therapeutic utility.  To this end we sought to introduce histamine H3 antagonist activity into both known antidepressants and proprietary templates which have afforded several series of compounds with the desired activities.

 Challenge Two:   SELECTIVITY, SPECIFICITY& SOLUBILITY

12:10pm          The Challenge of Protein Kinase Inhibitor Drug Discovery: Are you ready?
Jerry L. Adams, Ph.D., Director, Medicinal Chemistry, Oncology CEDD, GlaxoSmithKline Pharmaceuticals
A brief overview of the structural paradigms for the design of ATP-competitive kinase inhibitors will be presented as a preface to the kinase class-specific issues resulting from these approaches.  A major focus of the presentation will be the multi-faceted issue of kinase selectivity, as ultimately, it is the selectivity of your compound that will determine clinical success or failure.

12:40     Detection, Assignment and Analysis of Multiple Scaffolds for Medicinal Chemistry Project Databases
Alex Clark, Ph.D., Research Scientist, R&D, Chemical Computing Group, Inc.
Analysis of structure-activity relationships within lead optimization databases requires knowledge of each of the common scaffold substructures, an understanding of how the substitution sites map to each other, and an optimal assignment of scaffolds to input molecules in the event of ambiguity. We will present algorithms for solving each of these problems, which are capable of operating using only the molecules themselves as input, as well as being able to take into account any scaffold hints which may be known beforehand. Also discussed will be methods for depicting the resulting information in a visually intuitive way, as well as compilation of the results in the form of a report which allows structure-activity trends to be examined interactively.

1:10       Walk & Talk Luncheon in the Exhibit Hall

 MEETING THE Challenges IN MODERN MEDICINAL CHEMISTRY II

2:15       Chairperson’s Remarks

2:20       A Probabilistic Approach Towards Physicochemical Properties: Identification and Optimization of Triazole Oxytocin Antagonists
Alan D. Brown, Ph.D., Associate Director, Discovery Chemistry, Pfizer Global Research and Development
This presentation will describe the use of pharmacophoric overlap and heavy atom binding efficiency in the design of attractive lead matter in our Oxytocin (OT) antagonist program. Further optimization utilised the concept of lipophilic binding efficiency in a probabilistic manner to optimize such properties as metabolic stability, selectivity and aqueous solubility. This approach facilitated the optimization of several series of antagonists, leading to compounds exhibiting excellent potency, selectivity and in vivo pharmacokinetics and, ultimately, to the identification of a clinical development candidate.

2:50pm  A Unique Approach to Identifying Selectivity Islands in an Ocean of Compounds
John K. Dickson, Ph.D., Site Head & Senior Director of Chemistry, Nanosyn, Inc.
HDAC (histone deacetylase) isozyme selectivity is an interesting and relevant challenge as a number of HDAC inhibitors are currently being investigated. A variety of new chemotypes are being explored for different diseases, and many of the drug discovery efforts are focused on selectivity as a key requirement for their programs. Large numbers of institutional and/or commercial compounds are available to the practicing medicinal chemist, and vast numbers of disease-relevant proteins are available to the practicing biologist. How does one most efficiently screen the interactions of the two to provide the most valuable information for drug discovery, and how can this be applied to programs targeting the HDACs? This talk will provide examples within this new challenge and demonstrate how determination of enzyme selectivity can provide a valuable tool for the medicinal chemist at all stages of preclinical discovery and development.

Challenge Three: NOVEL SYNTHETIC STRATEGIES

3:20       Synthetic Strategies for Selective Modulators of the Glucocorticoid Receptor
Michael Coghlan, Ph.D., Senior Research Fellow, Eli Lilly & Co.

3:50       Bench to Bedside with Iterative Efficiency
Christopher Hulme, Ph.D., Associate Professor Medicinal & Organic Chemistry, University of Arizona
This talk details chemical strategies that deliver libraries with desirable properties that enable downstream ultra-high iterative speeds. This combination equates to molecules with ‘high iterative efficiency potential’. Successful studies by several companies (hit to clinic) with no intermediate ‘scaffold hopping’ will be portrayed. Such examples may be viewed as the original ‘holy grail’ of combinatorial chemistry, now being witnessed as facilitated by the exponentially increasing ‘chemical diversity space’ made accessible, in particular, by multi-component reaction methodologies in the last decade.

4:20       Reception in the Exhibit Hall

5:00       Breakout Discussions in the Exhibit Hall
Outsourcing Strategies
Moderator: Alex Kiselyov, Ph.D., President of Chemistry, deCODE Chemistry

• Choosing successful partnerships

• Choosing geographies

• How much, how little

• Communication

• ROI

Fragment Based Screening 
Moderator: Daniel A. Erlanson, Ph.D.,Cofounder, Carmot Therapeutics, Inc.

• FBDD as a platform for medicinal chemistry 

• FBDD inspired fresh approaches in lead generation (small, soluble)

• Optimization of fragment hits

• Facing the challenge of applying FBDD when structural information is not available

Blood-Brain Barrier
Moderator: Douglas K. Spracklin, Ph.D., Director, Biotransformation & Enzymology, Pfizer Inc.

• Experimental approaches (in vitro/in vivo) available for screening for brain penetration

• The application of in vivo models used to study the BBB

6:00       Close of Day