You would use these database for the following purposes:
- What is the competition doing? (DDR)
- Discover and test new pharmacophores- Data Mining. (DDR
and CMC)
- Find new application areas for known skeletons. (DDR
and CMC)
- Detect early in a project how drugs will be
metabolized.
Making these test late, has killed many a good project after millions of
dollars were already spend. The slogan is. Fail
early!
- Similar, use the Toxicity database to find
potential problems early. This is the RTECS database, and we all are aware
that many data are not reliable. But, adding structures to this database gives
you a new way to look and compare the data. RTECS is only the beginning and
already know new data (i.e.IC50) are added from other sources.
- Toxicity and Metabolite
work together. If a compound is present in both databases a double arrow
helps you to switch from toxicity data to related metabolic schemes, and
associated data. Go to the page ADME to see on a few
examples how these databases work together and also get more information
about the IUPAC book: "Drug Metabolism: Databases and
High-Throughput Testing During Drug Design and Development."
|
Comprehensive Medicinal Chemistry (CMC):
Biologically active compounds
Accelrys Drug Data Report (DDR): Patent literature
coverage
Metabolite: Metabolism information system
Toxicity: Toxic properties of chemical
substances
|
Focus:
Databases with specific biological data.
Source:
Books, Journals, Publications, Patents, Information from conference, and
more.
Scope:
Over 300'000 unique chemicals.
Formats:
Direct
ISIS Relational Chemical Gateway (RCG) Database
CPI File (Oracle tables)
SDfile (3D structures only)
RDfile (2D structures and catalog data)
Available online via DiscoveryGateŽ
You can access the databases also via a web service. |
