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Two Men Here Decode Molecule Using Computers


Two Harvard chemists have developed the first method for using digital computers to synthesize complex organic molecules.

Their report appearing in the October 10 issue of Science, says that the new process using a Model PDP-1 computer will bring about "a much deeper understanding of the foundations of chemical synthesis."

Long range applications of their discovery could also revolutionize teaching methods, so that a chemistry student could easily draw a graph of a chemical structure and watch a computer theorize the synthesis of the molecule.

The procedure that simplifies a search for the possible paths of building a given molecule was developed by Dr. Elias J. Corey, Sheldon Emery Professor of Organic Chemistry, and W. Todd Wipke, a post-doctoral research fellow in chemistry.

Only One Minute

"Any chemist can use this program with only one minute of practice," Dr. Corey said last week. The chemist "draws" the structure he is interested in as he would with paper and pencil; a computer-driven plotting device then draws the shape on a cathode-ray display tube and develops a strategy for synthesis.

The graph-drawing process replaces a complex method that "requires so much time, for even the most skilled chemist. as to endanger or remove this approach in many instances," Corey and Winke said in their article.

The authors gave an example of the new procedure using an alcohol that is widely used in perfumes and generally synthesized by two different methods. The computer gave these two methods and three others which the authors say they believe might prove more useful.

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