Proceedings

Day 2 - Wednesday, October 10, 2001

WeOA
The Emerging/Future Role of Proteomics in Drug Discovery

Proteomics is emerging as a powerful paradigm in the post genomic era, one that is positioned to significantly impact drug discovery. It is clear that in the effort to link the proteome with the greater endeavor of drug discovery and development, mass spectrometry will be key for success. This session will highlight the role mass spectrometry plays in the "industrialized" proteomics environment, and provide a glimpse perhaps into the future of drug discovery.

Qualitative and Quantitative Mass Spectrometry for Proteomics

Industrial-scale Proteomics at GeneProt

Scaling of Proteomics Methods

Roundtable Discussion 4

WeOB
Pharmaceutical Property Profiling: Metrics and Implementation

In recent years, drug discovery organizations have recognized the value of profiling the properties of candidate compounds throughout all the phases of drug exploration and discovery. This interest has resulted from the recognition that physicochemical, pharmacokinetic, and toxicity properties of compound determine how much compound is safely delivered to the target tissue. Modern medicinal chemistry strategies produce compounds having very high binding affinity, but if they have poor properties these compounds will not become useful pharmaceutical products. This session focuses on properties that drug discovery organizations have selected to measure in early discovery, how these assays have been implemented, and the benefits that these efforts have had on drug discovery research.

The Anxieties of HT Lipophilicity Determination: Plate Formats, Detection, Purity Level and Data Handling

High Throughput, High Quality Automated Structural Integrity and Permeability Measurements for Drug Discovery

The New Pre-Preclinical Program in Drug Discovery

Roundtable Discussion 5

WeOC
Vendor/Exhibitor Session - Mass Spectrometry and Data Management

The proliferation of MS technology has created bottlenecks in the area of data management along with a demand for software tools not traditionally supplied by MS vendors. A number of companies have created unique solutions for MS data management issues, often partnering with MS vendors to deliver integrated solutions to data management. A number of software tools for the manipulation of MS data have also appeared. In this session, we will hear the perspective of end users who have implemented various MS related software packages and their vision for future direction in this rapidly evolving area.

MS Archiving Using NuGenesis

NeoChem Software Applications

A Flexible Architecture for Archiving Instrument Data

Plasma Metabolite Identification Using Q-Tof Ultima

Roundtable Discussion 6

WeOD
Hyphenated NMR Methods in Pharmaceutical R&D

NMR spectroscopy has long played a critical role in pharmaceutical R&D, with structure elucidation applications ranging from small molecules to medium sized proteins. To meet the challenge of high throughput technologies that are pervasive in todayıs research paradigms, new NMR systems have been developed and are becoming commonplace. These systems are built around NMR flow cells that replace the traditional NMR tube and allow the integration of liquid chromatography and higher throughput liquid robots. The session will introduce examples of these hyphenated NMR methods, specifically applications of LC-NMR, LC-NMR-MS and high-throughput direct injection NMR toward metabolite identification and combinatorial chemistry characterization.

Applications of Flow NMR to the Analysis of Combinatorial Products

LC-NMR Applications in Drug Discovery & Development

Roundtable Discussion 7

WeOE
Strategies for Overcoming the Bottlenecks in Assessing Toxicity

This session highlights new strategies, methods and technologies that are being utilized in safety assessment to provide a more rapid and mechanistic assessment of toxicologic liabilities and ADME parameters of new pharmaceuticals. The techniques discussed will include both innovative and new technologies as well as standard testing paradigms. Additionally, the ability of these techniques to improve the drug discovery and development process will also be presented.

Desirable ADME Properties: What Are They and How to Screen for Them?

Strategies for Overcoming the Bottlenecks in Assessing Toxicity in New Pharmaceuticals

Poster Session

Poster Session Summary

Web-based and Network Distribution of Chromatographic Methods
Michael McBrien, Antony Williams, and Eduard Kolovanov
Advanced Chemistry Development Inc., Toronto, Ontario, Canada

Compare LCMS - Extracting Component Differences in Similar LC/MS Data Sets
Willem Windig, Bill Nichols, Antony Williams, Ilya Troitsky and Vitaly Lashin
Advanced Chemistry Development Inc., Toronto, Ontario, Canada

Speeding Up Drug Discovery From Quality Lead Selection Through Complete Compound Document Creation Using Scientific Data Management
Victoria Lander
NuGenesis Technologies Corporation, Westborough, MA

Using ACD/MS Manager Software for EI-MS Interpretation and Structural Confirmation of Oxazolidinones
Timothy J. Nieuwenhuis¹, David M. Guido¹, Bruno J.D. Vansina¹, James E. Carlson¹, Olga V. Nemirovskiy², W. Rodney Mathews¹, and Antony J. Williams^3
1Pharmacia Corporation, Kalamazoo, MI 49007
² Pharmacia Corporation, St. Louis, MO 63198
³Advanced Chemistry Development, Toronto, Ontario, Canada

Automated Metabolic Stability, Detailed Analysis and Metabolite Confirmation Using LC/MS and Intelligent Chemometrics
Jeffrey L. Whitney, Mark E. Hail, and David J. Detlefsen
Novatia, LLC, Princeton, NJ

Automated LC/MS Analysis of Biomolecules Using ProMass™
Mark E. Hail, Jeffrey L. Whitney, and David J. Detlefsen
Novatia, LLC, Princeton, NJ