Researchers at the Broad Institute of MIT and Harvard have released a major upgrade of ChemBank, a publicly available database created to help drug hunters discover new and effective medicines.
The web-based ChemBank includes data on drug candidates (called small molecules) and their behavior in cells selected to serve as models of human disease, especially cancer. Using ChemBank's analysis tools, investigators can analyze these freely available data and even export the raw information to perform their own analyses.
As a result, the database enables researchers to gain new knowledge of human disease and to identify new drug candidates for novel therapeutics.
"By connecting many aspects of biology and medicine with many drug candidates, ChemBank helps the drug-hunting community become more than the sum of its parts," said Stuart Schreiber, director of the Initiative for Chemical Genetics, the National Cancer Institute (NCI) program that supports the research and is housed at the Broad.
ChemBank currently reflects the participation of more than 200 biomedical researchers, chemists and computational scientists nationwide who have agreed to work in an open data-sharing environment. It contains information and data on more than 700,000 small molecules and 16 million measurements using cells treated with small molecules.
"ChemBank is essentially a matrix linking many different small molecules with many states of cells -- from healthy to diseased," said Schreiber. Small molecules are best known as medicines, like aspirin, but they also play vital roles in all living organisms. They include sex hormones and neurotransmitters. They function by attaching to proteins, the workhorses of all living cells, and can inhibit or promote the actions of a protein in the cell, making them especially important targets of cancer research.
The Broad Institute's Chemical Biology Program, which houses the Initiative for Chemical Genetics, is a leader in the synthesis and screening of small molecules, and in determining the effects these drug candidates have on specific disease-relevant biological activities.
ChemBank 2.0 incorporates many new search and data-mining capabilities and a standardized interface that will facilitate connections to the NCI's informatics grid, CaBIG. In addition, the new ChemBank infrastructure is designed to expand with the sophistication of these techniques as well as to reflect the growing interconnectivity of the medicinal research community.