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Opening the door to data flow
October 2009
EDIT CONNECT
SHARING OPTIONS:
BURLINGAME,
Calif.—Seeking a way to move data-rich and complex information back and
forth between collaborating parties—a major challenge for research
teams whose members operate in multiple locations—Collaborative Drug Discovery Inc. (CDD) has made 10 of ChemBridge Corp.'s most popular screening libraries available to researchers via CDD's Public Access database.
The collaboration, announced in September, adds several of
ChemBridge's screening libraries to CDD's database of more than 1
million contributed compounds, giving researchers access to a growing
body of public data from leading vendors, researchers, scientific
literature and patent resources. In addition, researchers who subscribe
to CDD's Vault database, the commercial version of the public database,
can access data directly from their private groups, mining the
libraries using their own private data to more effectively identify
compounds of interest within the ChemBridge datasets. Financial terms
of the partnership were not disclosed.
Dr. Barry Bunin, CEO of CDD, says both the company's public and
private users will benefit from the valuable new molecules and data
that have been added to its database.
"It is a new way of simultaneously interacting with lots of data
from lots of collaborations," Bunin says. "Our database is a great
solution for academics, new start-ups that are looking for data on a
new target and even large pharmas that screen millions of compounds via
partnerships all over the world. All of these parties use us for lead
identification and optimization. Now we have some of the largest sets
of data uploaded from one of the better-known vendors. This partnership
is a real coming-of-age for us."
Based in San Diego, ChemBridge is a global
discovery chemistry company providing custom chemistry services,
small-molecule screening compound libraries and specialty building
blocks for organic synthesis. According to the company, more than 500
major and mid-size pharmaceutical companies, biotechs and use its
portfolio of products, including its library of 10,000 specialty
building blocks and 800,000 drug-like and lead-like small-molecule
screening compounds.
Among the ChemBridge libraries being offered in CDD's database are
DIVERSet, a 50,000 small-molecule dataset covering a broad range of
pharmacophore space; CNS-Set, which contains 56,000 molecules with an
increased probability of blood brain barrier penetration; MicroFormat,
a ready-to-screen collection of 100,000 to 200,000 small molecules,
pre-plated in DMSO in 0.25 umol and higher amounts and 0.1mg to 5mg
amounts; KINASet, a kinase library of 11,000 compounds which were
collected using a ligand-based pharmacophore selection method;
NOVACore, a newly synthesized chemical library consisting of
low-molecular weight screening compounds and more than 100,000
compounds based on more than 100 templates; PHARMACophore, a chemically
diverse screening library containing 67 synthetically complex and novel
core scaffolds; and GPCR, a targeted library representing 14,000
compounds based on nine templates.
In total, the integration will enable researchers to access about
600,000 lead-like, quality small molecules at the touch of a button. In
addition, ChemBridge has generated hit-to-biological target data
amassed from years of publication results from library screens, which
are tracked and annotated.
The data is not only easily searchable by keyword or chemical
structure, but it also exists in a flexible format, allowing free
access to the public domain site along with private users, says
Jennifer Milanovich, associate director of sales and marketing at
ChemBridge.
"The biologically relevant information also gets linked to the
screening compound hits, giving extra data and allowing users to drill
down to deeper levels or easily access an overview of critical
information," Milanovich says. "These days, it's all about data
management and how to process through this in a sane and usable format
to get to the information that matters. In this sense, CDD provides a
comprehensive platform that can take a researcher from biological
results to chemical structure to the commercial source for structures
of interest. I believe that CDD has done a very good job of addressing
this need, offering low-cost solutions for smaller labs on a budget,
while still addressing sophisticated software data management needs for
private users with specific requests."
Anyone can register for free, read-only access to these new and all
public data sets on CDD's Web site. Read-and-write access, including
the ability to archive, mine and collaborate around private data and to
import and export both private and public data, can be accessed
following a free trial with full commercial access to Vault. The
compounds are available for testing hypotheses from ChemBridge.
Additional molecules not in the public site can be ordered, and the
corresponding structures can also be archived in private sites and
linked to biological activity data.
"If you need to find a library suited to your target, or if you're
an experimentalist who wants to track all of your experiments and build
on what you have done previously, or if you are a computational
scientist who wants to interact with experimentalists to test
hyptotheses—we have a solution for you," Bunin says. "If you are a
private user, you have a dashboard that shows up-to-the-minute changes
and updates. You can be a Big Pharma company with five CROs and give
each one access to only one-fourth of the data, and be able to switch
back and forth between the five groups. It's very flexible and easy to
use."
The integration removes challenges when a large amount of complex
information needs to flow readily back and forth between collaborating
parties, Milanovich says.
"Anytime
you have an easy to use software platform that can be accessed by both
public and private parties, then you open up the doors to data flow
without having to reinvent the wheel or input a large capital
investment upfront," she says. "Anyone can access the site and see the
formatted data and build awareness via links and further drilling down
into assay and screening details on both a biological and chemical
front. From this standpoint, the standardization helps to transmit the
information quickly, with ease and in an almost intuitive manner." Code: E100909 Back |
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