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Opening the door to data flow
October 2009
by Amy Swinderman  |  Email the author


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



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