Navigation Links
New data resource to advance computer-aided drug design
Date:10/10/2008

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 (NIGMS).

"If we know the structure of a compound bound to a drug target, we should be able to tell how tightly the compound bindsinformation 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 discovery.

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 A major activity will be the collection of unpublished data from pharmaceutical company scientists, who emphasized both the need for this information and a willingness to share it during public meetings leading to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 scientists.

"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 Berg.


'/>"/>

Contact: Emily Carlson
carlsone@nigms.nih.gov
301-496-7301
NIH/National Institute of General Medical Sciences
Source:Eurekalert

Related biology news :

1. HortTalks, a valuable scientific resource
2. Space technology put into service for global water resources observations
3. GBIF making the search for biodiversity research resources easier
4. Can Dungeness crab and eelgrass help improve management of our marine resources?
5. Multiple resource management is focus of new technical report
6. Key to using local resources for biomass may include waste
7. Biodiversity as a natural resource
8. Securing the future of Europes biological data resources
9. New Web resource to improve crop engineering
10. Ecology, economics and soil societies brief Congress on post-wildfire resource management
11. Seed Wars: Controversies and Cases on Plant Genetic Resources and Intellectual Property
Post Your Comments:
*Name:
*Comment:
*Email:
(Date:6/2/2016)... NEW YORK , June 2, 2016   The ... (Weather), is announcing Watson Ads, an industry-first capability in which ... advertising, by being able to ask questions via voice or ... Marketers have long ... with the consumer, that can be personal, relevant and valuable; ...
(Date:5/24/2016)... IRVINE, Calif. , May 24, 2016 Ampronix facilitates superior patient care ... LMD3251MT  3D medical LCD display is the latest premium product recently added to ... ... ... Sony 3d Imaging- LCD Medical Display- Ampronix News ...
(Date:5/12/2016)... , May 12, 2016 WearablesResearch.com ... just published the overview results from the Q1 wave ... the recent wave was consumers, receptivity to a program ... data with a health insurance company. "We ... to share," says Michael LaColla , CEO of ...
Breaking Biology News(10 mins):
(Date:6/23/2016)...   EpiBiome , a precision microbiome engineering company, ... financing from Silicon Valley Bank (SVB). The financing will ... its drug development efforts, as well as purchase additional ... has been an incredible strategic partner to us – ... would provide," said Dr. Aeron Tynes Hammack , ...
(Date:6/23/2016)... Ky. , June 23, 2016 ... two Phase 1 clinical trials of its complement ... placebo-controlled, single and multiple ascending dose studies designed ... pharmacodynamics (PD) of subcutaneous injection in healthy adult ... subcutaneously (SC) either as a single dose (ranging ...
(Date:6/23/2016)... CA (PRWEB) , ... June 23, 2016 , ... ... software, is exhibiting at the Pennsylvania Convention Center and will showcase its product’s ... conference. ClinCapture will also be presenting a scientific poster on Disrupting Clinical Trials ...
(Date:6/23/2016)... 23, 2016 ReportsnReports.com adds ... to its pharmaceuticals section with historic and forecast ... much more. Complete report on the ... profiling 15 companies and supported with 261 tables ... . The Global Cell Culture ...
Breaking Biology Technology: