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Final Agenda 

 

Mastering Medicinal Chemistry 



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Recommended Pre-Conference Short Course *   

(SC12) Dealing with the Blood-Brain Barrier  

* Separate Registration Required. 


 

Wednesday, February 23 

7:00 am Registration and Morning Coffee

8:00 Plenary Keynotes - Details

9:40 Grand Opening Refreshment Break in the Exhibit Hall

 

 

 

KEYNOTE SESSION—Medicinal Chemistry Strategy, Technology and Innovation 

11:00 Chairperson’s Opening Remarks

Renato Skerlj, Ph.D., Vice President, Medicinal Chemistry, Genzyme Corporation, Drug and Biomaterial R&D

11:10 The Use of Enabling Chemistry Technology to Expedite the Drug Discovery Process

Stevan DjuricStevan W. Djuric, Ph.D., Senior Director, Global Pharmaceutical Research & Development, Advanced Technology, Medicinal Chemistry Technologies and Structural Chemistry, Abbott

Gains in efficiency and cycle time with subsequent reduction in overall cost of discovery can be achieved through the judicious use of contemporary enabling chemistry technologies. This talk will highlight developments in compound design and synthesis and new target identification using chemical proteomic approaches.

 

11:40 Discovery of Sphingosine-1 Phosphate Receptor Modulators: A Case Study in Reverse Pharmacology

Nigel CookeNigel Cooke, Ph.D., Executive Director, Global Discovery Chemistry, Autoimmune, Transplantation and Inflammation, Novartis Institutes for BioMedical Research

Fingolimod (FTY720) is a first in class sphingosine-1 phosphate receptor (S1PR) modulator for the treatment of multiple sclerosis that has demonstrated efficacy and safety in clinical trials. The mechanism of action of S1PR modulators with respect to immune modulation and heart rate regulation will be discussed in the context of designing potential second generation S1PR modulators.

 

12:10 pm Discovery of Improved Tyrosine Kinase Inhibitors for the Treatment of Chronic Myeloid Leukemia: Nilotinib and Beyond

Paul ManleyPaul W. Manley, Ph.D., Executive Director, Oncology Department, Novartis Institutes for BioMedical Research

The introduction of imatinib as a drug targeted towards the BCR-ABL oncoprotein was a great step forward in the treatment of CML, although those patients who develop imatinib-resistance and progress into advanced stage disease still have a poor prognosis. With the knowledge of how imatinib bound to the ABL kinase, nilotinib was designed to be a more potent and selective drug that could combat imatinib-resistance in CML. The success of nilotinib provides validation of the design principles, which can be extended to target those kinase domain mutations that remain resistant to therapy, such as the Threonine315 Isoleucine substitution. Medicinal chemistry aspects of BCR-ABL inhibitors will be presented.

 

12:40 Luncheon Presentations (Sponsorship Opportunities Available) or Lunch on Your Own

1:45 Dessert in the Exhibit Hall

 

Hot Topics in Medicinal Chemistry 

Fragment-Based Discovery and Biophysical Techniques 

 

2:15 Chairperson’s Remarks

Renato Skerlj, Ph.D., Vice President, Medicinal Chemistry, Genzyme Corporation, Drug and Biomaterial R&D

2:20 Fragment-Based Drug Design

Dean R. Artis, Ph.D., Senior Vice President, Global Research, Elan Pharmaceuticals

2:50 Biophysical Techniques in Medicinal Chemistry Design

Maria FloccoMaria M. Flocco, Ph.D., Senior Director & Head, Lead Discovery and Structural Biology & Biophysics, Pfizer Global R&D

Biophysical techniques such as SPR, ITC, NMR, and X-ray crystallography can provide unique insights into the nature of the interactions between small molecules and their biological targets, and have the potential to significantly influence series selection and medicinal chemistry design. Examples of the use of kinetic, thermodynamic, and modality of binding information will be described to illustrate how these data can influence a project’s medicinal chemistry strategy.

 

3:20 EVOlution: An Integrated Approach to Fragment Screening through a Powerful Combination of Bioassay and Biophysical Technologies 

Steve Courtney, Ph.D., Senior Vice President, Drug Discovery, Evotec (UK) Ltd. 

Fragment-based drug discovery (FBDD) is a newly established paradigm in drug discovery that utilizes very small molecules to generate efficient starting points for drug discovery and thus requires highly sensitive screening technologies. Using complementary approaches of virtual screening, fluorescence correlation spectroscopy, Surface Plasmon Resonance (SPR) and NMR screening, Evotec has developed a robust platform for identification of active fragments. Subsequent generation of high throughput and high quality 3-dimensional structures (in-house and synchrotron radiation sources) allows mapping of the interactions of the therapeutically interesting fragments with their drug targets.  Application of this structural insight further facilitates computer-aided design tools to be employed to deliver a rational approach to drug discovery. In this presentation, the development of the Evotec fragment platform, design of the fragment library and implementation against a number of targets will be discussed.

    Sponsored by
Schrodinger 
3:50 The Role of Binding Site Water in Determining Affinity, Selectivity, and Kinetics
 

Chris Higgs, Ph.D., Senior Principal Scientist, Schrodinger 

Prediction of relative binding free energies for congeneric molecules remains a computational challenge. There are a number of methods that attempt to predict relative affinities, but these methods lack robustness when applied across different targets. A key feature missing from most methods is the accurate treatment of explicit water molecules in the binding site. To address this, we developed WaterMap, which calculates the locations and displacement free energies of hydration sites. Here, we applied WaterMap to a number of pharmaceutically relevant targets and show that we can accurately explain unintuitive SAR and selectivity profiles.

4:20 Reception in the Exhibit Hall (Sponsorship Available) 

5:20 Breakout Discussions in the Exhibit Hall

Concurrent Problem Solving Break-Out Sessions are interactive, problem solving discussions hosted by a moderator to discuss a topic in depth.  The discussions are open to all attendees, sponsors, exhibitors, and speakers and provide a forum for discussing key issues and meeting potential partners. Please pick a topic of your choice and join in. 

Allosteric Modulators and Inhibitors

Moderator: Jeff Reagan, Ph.D., Scientific Director, Department of Metabolic Disorders, Amgen

  • HTS methods for allosteric modulators
  • Comparison of operation vs mechanistic models
  • Allosteric modulation of the beta arrestin pathway
  • What parameters can we provide chemists to aid in driving SAR for allosteric modulators

Protein-Protein Interactions

Moderator: Jutta Wanner, Ph.D., Principal Research Scientist, Discovery Chemistry, Roche

  • Druggability assessment
  • Screening
  • Libraries
  • Peptidomimetics

Dealing with DMPK

Moderator: Rob Young, Ph.D., CSC, Medicinal Chemistry, GlaxoSmithKline

  • Has the industry “cracked” DMPK?
  • Have advances in formulation/delivery contributed to the increase in toxicity-related attrition?
  • Is the industry too hung up on UID dosing?

6:20 Close of Day



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2014 Premier Sponsors:

 Elsevier   

 

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