“Every molecule has different prop-
erties, and the rate-limiting step in
finding the ‘best’ for a particular appli-
cation is making them,” Whitby says.
“The key component is deciding how
to put the molecule together. Even for a
simple molecule, there are a vast num-
ber of possible routes, each compris-
ing many steps.”
However, the organic chemistry com-
munity is currently “very poor at judging
how well even individual steps will work”
even if a reliable route is chosen, Whitby
laments. Using a machine that is able to
reference a large database of reaction
and raw material data, and then auto-
matically synthesize a molecule, could
drastically increase the speed, breadth,
and depth of chemical creation.

Currently, scientists are often forced
to use the best readily available mol-
ecule, as manually constructing hun-
dreds or thousands of new molecules
is not time- or resource-efficient. “By
making the delivery of a new molecule
as quick and easy as it now is to order a
‘stock’ chemical, we aim to remove that
bottleneck in development and allow
the ‘best’ to be used,” Whitby explains.

Dial-A-Molecule

Dial-A-Molecule began in 2008 as a consultation between the Engineering and Physical Sciences Research Council, the Royal Society of Chemistry, the Institute of Chemical Engineers, and the Chemistry Innovation Knowledge Transfer Network that sought out to identify a “Grand Challenge” in the field of chemistry, which has been defined as an achievement that will have a transformative impact on science or the world at large, and which requires scientists or researchers from many disciplines to accomplish that goal. The Dial-A-Molecule project was one of three projects out of more than 150 submitted that was selected for funding, with $1.2 million committed via an initial and a continuing grant, and began in 2009.

Whitby says the key hardware com-
ponents are likely to include a variety of
reactors for different functions (which
are used to gradually build up the re-
quired molecule from simple starting
materials); analytical instrumentation
(to monitor the process and optimize
the chemical process on the fly); and
purification equipment (to remove
chemical by-products that are present
in nearly all chemical reactions). These
components would then be linked to-
man brain is relatively limited in terms
of the number of molecular structures
and rules it can quickly recall without
needing to refer to a database or ref-
erence sources. Similarly, it takes sig-
nificant time and effort to physically
perform a synthesis in the lab, and real-
world synthesis results often do not
match the theoretical plan.

As such, chemists have increasingly turned to online databases of chemical compounds, reactions, and rules that can be used when trying to construct molecules. Commercial molecular data bases such as SciFinder, an electronic interface to the American Chemical Society’s Chemical Abstracts Service, or Reaxys, a commercial database service offered by Elsevier, can provide reference data that can be used as a jumping-off point for the creation of new molecules. And, these data repositories may be the content that helps power the organic synthesis machine of the future.

Viewing Molecules

One of the visionaries in the space that believes such a machine can and will be built is Richard Whitby, a chemist at the University of Southampton, in the U.K. Whitby is the leader of Dial-A-Molecule, a collaborative project that is working to identify the technical and research requirements to build such a machine.

The key vision of the Dial-A-Molecule project is largely designed around the development of a machine that can quickly develop any molecule, based on a specific set of desired properties.

“By making the
delivery of a new
molecule as quick
and easy as it is now
to order a ‘stock’
chemical, we aim
to remove that
bottleneck
in development.”
WHITE HOUSE HONORS
EARLY CAREER SCIENTISTS

More than 100 men and women recently received the U. S. government’s highest honor for scientists and engineers in the early stages of their independent research careers—the Presidential Early Career Award for Scientists and Engineers (PECASE).

The PECASE recipients, who
received five-year grants from the
Faculty Early Career Development
(CAREER) Program, included four
computer scientists:

˲ Sarah Bergbreiter, University of Maryland, College Park.

˲ Daniela A. Oliveira, Bow-doin College.

˲ Benjamin Recht, University of California, Berkeley.

˲ Noah Snavely, Cornell University.

HARD DISK PIONEER GETS MILLENNIUM PRIZE

A British scientist whose work
made it possible for hard disks
to radically expand in size has
been a warded the million-euro
Millennium Technology Prize,
Finland’s tribute to innovations for
a better life.

Stuart Parkin, an IBM
Fellow and manager of the
Magnetoelectronics group at
IBM Research-Almaden, and
a consulting professor in the
Department of Applied Physics at
Stanford University, developed a
type of data-reading head capable
of detecting weaker and smaller
signals than had previously been
possible. The innovation allowed
more information to be stored on
each disk platter.
Technology Academy
Finland (TAF), the independent
foundation behind the award,
said Parkin, who also is director
of the IBM-Stanford Spintronic
Science and Applications Center,
had made Facebook, Google,
Amazon and other online
services possible.
Milestones

Computer Science Awards, Appointments