New Data Resource to Advance Computer-Aided
Advances in information technology have shaped not only how we
find or share information, but also how we make new medicines.
A project just funded by the National Institutes of Health plans
to take computer-aided drug design to the next level.
The University of Michigan will lead the effort to expand and
enhance the molecular data needed to develop computer programs
that more accurately predict potential drug candidates. The data
will be housed in a Web-based resource that the scientific community
and others interested in this information can access for free.
The resource is estimated to receive up to $5 million over five
years from NIH's National Institute of General Medical Sciences
"If we know the structure of a compound bound to a drug target,
we should be able to tell how tightly the compound binds — information
critical to drug development. But, in practice, we are not able
to do this well enough to contribute significantly to research
progress," said NIGMS Director Jeremy M. Berg, Ph.D. "This
resource has been established to make important structural and
binding data available so researchers can tackle this problem."
Chemist Heather Carlson, Ph.D., of the University of Michigan's
College of Pharmacy will oversee the creation and operation of
the new Community Structure-Activity Resource, which will include
detailed molecular information about proteins that bind small,
drug-like molecules called ligands.
Most drugs work by latching onto proteins and altering a biological
process. Researchers can use computational tools to study the structural
and biophysical properties of a target protein and, from among
tens of thousands of possible ligands, predict the relatively few
that bind to the protein in a potentially useful way. These ligands
may warrant further study as so-called lead compounds for drug
Computational tools can also indicate which compounds may interact
with other proteins and cause unwanted side effects that could
limit therapeutic use.
To build the resource, Carlson and her co-investigators at the
University of Michigan will gather molecular data from existing
resources and will work with others to generate new data. A major
activity will be the collection of unpublished data from pharmaceutical
company scientists, who emphasized both the need for this information
and a willingness to share it during public meetings leading to
the establishment of the new resource.
The team also will draw from published literature as well as from
Carlson's Binding MOAD (for "Mother of All Databases"),
which contains more than 11,000 protein-ligand complexes, and the
PDBbind database, which was developed by co-investigator Shaomeng
Wang, Ph.D., and provides experimentally measured binding data.
The team will conduct experiments to address any gaps in the data
and sponsor community-wide events to facilitate collaboration among
"The ability to screen compounds and accurately predict their
binding properties using only computers would greatly impact the
drug development process and many other aspects of biomedical research." said
To arrange an interview with NIGMS Director Jeremy M. Berg, Ph.D.,
contact the NIGMS Office of Communications and Public Liaison at
301-496-7301 or firstname.lastname@example.org.
NIGMS is a part of NIH that supports basic research to increase
our understanding of life processes and lay the foundation for
advances in disease diagnosis, treatment, and prevention. For more
information on the Institute's research and training programs,
The National Institutes of Health (NIH) — The Nation's
Medical Research Agency — includes 27 Institutes and
Centers and is a component of the U.S. Department of Health and
Human Services. It is the primary federal agency for conducting
and supporting basic, clinical and translational medical research,
and it investigates the causes, treatments, and cures for both
common and rare diseases. For more information about NIH and
its programs, visit www.nih.gov.