[ExI] 12 Million Molecules Share 143 Basic Shapes

Jef Allbright jef at jefallbright.net
Wed Jun 25 17:20:20 UTC 2008

Another observation pertinent to competent search of (a far from
random) possibility-space.

- Jef

ScienceDaily (June 23, 2008) — Chemists in Ohio have discovered that
half of all of the known chemical compounds in the world have an
amazing similarity in sharing only 143 basic molecular shapes.

That sharply limits the number of molecular building blocks that
chemists often deploy in efforts to develop new drugs and other
products, the researchers say in a study scheduled for the June 20
issue of the bi-weekly ACS' Journal of Organic Chemistry.

Alan H. Lipkus and colleagues note that researchers have known for
years that certain features of molecules, such as rings of atoms and
the bonds than link them together, appear time after time in hundreds
of life-saving medications, food additives, and other widely used

Scientists often tend to focus on these well-known types of molecular
scaffolding in their quest to select the most promising rings,
linkers, and other components for building new drugs while overlooking
less familiar structures, the researchers say.

In the new study, they analyzed the chemical frameworks of more than
24 million organic substances found in the ACS' Chemical Abstracts
Service (CAS) Registry, the world's most comprehensive database of
disclosed molecules. They found that half of the substances could be
described by only 143 basic framework shapes. By paying more attention
to a multitude of other molecular shapes, chemists might discover an
array of useful rings, linkers, and other building blocks for
tomorrow's drugs and other medical, commercial, and industrial
products, the study concluded.


Journal reference:

Lipkus, Alan H., Yuan, Qiong, Lucas, Karen A., Funk, Susan A.,
Bartelt, William F., Schenck, Roger J., and Trippe, Anthony J.
Structural Diversity of Organic Chemistry. A Scaffold Analysis of the
CAS Registry. J. Org. Chem., 73, 12, 4443 - 4451, 2008 DOI:

Adapted from materials provided by American Chemical Society, via
EurekAlert!, a service of AAAS.
American Chemical Society (2008, June 23). 12 Million Molecules Share
143 Basic Shapes, Researchers Find. ScienceDaily. Retrieved June 24,
2008, from http://www.sciencedaily.com/releases/2008/06/080623093425.htm

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