Efficient Structure Determination of New Drugs Requires a Multifaceted Approach

Structure determination and characterization underpins many chemical and biological applications from the fundamental pursuits of understanding protein folding to the cutting-edge synthesis of novel drugs. While the variety of methods used to model molecular entities is diverse, they can be divided into two broad classes of approaches: computational methods and analytical methods. The Science Advisory Board queried its members as to which of these two categories would be most effective given the financial constraints of todays research budgets. Seventy percent of the 1,600 responses favored a combination approach that would utilize both computational and analytical methods to tackle structure determination and characterization.

ARLINGTON, VA -- November 25, 2003 -- Structure determination and characterization underpins many chemical and biological applications from the fundamental pursuits of understanding protein folding to the cutting-edge synthesis of novel drugs. While the variety of methods used to model molecular entities is diverse, they can be divided into two broad classes of approaches: computational methods and analytical methods. The Science Advisory Board queried its members as to which of these two categories would be most effective given the financial constraints of todays research budgets. Seventy percent of the 1,600 responses favored a combination approach that would utilize both computational and analytical methods to tackle structure determination and characterization.

Computational methods are based on molecular simulation or quantum mechanics calculations. Molecular simulation, in particular, is well suited for examining the structures of large molecules like proteins. In contrast, quantum mechanics allows for highly precise calculations on smaller molecular systems or on those systems with more complex chemistry. Analytical methods allow for a molecules structure to be derived through such quantitative techniques as nuclear magnetic resonance, mass spectrometry and high performance liquid chromatography.

Because the results from many analytical techniques can be predicted computationally, simulation can be used to interpret and explain analytical results. This process can also be inverted so that a model of a particular structure can be developed from the analytical data. I believe that this synergy allows for an effective utilization of both methods to determine and characterize molecular structure," claims Dr. Tamara Zemlo, Director of Scientific and Medical Communications of The Science Advisory Board, and this combination approach will be instrumental in ensuring more cost-effective drug development in the pharmaceutical industry."

ABOUT THE SCIENCE ADVISORY BOARD

The Science Advisory Board is an online panel of more than 17,300 scientists, physicians and other life science and medical professionals from 62 countries. By convening electronically, Science Advisory Board members participate in online studies to voice their opinions on issues that directly affect the evolution and development of the tools and techniques of their professions. The Science Advisory Board is currently conducting ongoing studies in other exciting areas of the life sciences. Scientists can contribute their own views on the tools and techniques of their field by participating at http://www.scienceboard.net. The Science Advisory Board was organized in 1997 by BioInformatics, LLC (http://www.gene2drug.com), a research and consulting firm located in Arlington, VA.

CONTACT:
Dr. Tamara Zemlo
Director, Scientific & Medical Communications
The Science Advisory Board
2111 Wilson Blvd, Suite 250
Arlington, VA 22201
703.778-3080 x 25 phone
t.zemlo@scienceboard.net
http://www.scienceboard.net

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