The computational chemistry group at Bayer HealthCare AG has struck a deal with workflow software vendor InforSense to help speed its cheminformatics analysis.
The project involves setting up high-throughput workflows that include several different types of chemical databases and analysis tools. “Bayer HealthCare has a mix of chemical data repositories, standard analysis tools, and internally developed tools,” says Joseph Donahue, chief business officer at InforSense.
When it came to integrating tools and data into a workflow, Bayer HealthCare “didn’t want to compromise. They wanted to be able to move data seamlessly between the systems that they currently use,” says Donahue. To accomplish this goal, Bayer HealthCare will use the InforSense KDE workflow-based integrative analysis environment.
At the heart of the effort was Bayer HealthCare’s desire to speed its cheminformatics analysis. “To identify and optimize potential drug leads, our computational chemists need both rapid processing of large compound libraries via chemical cartridge technology coupled with easy access to best-of-breed proprietary and third-party analytic tools and visualizations,” said Alexander Hillisch, head of computational chemistry at Bayer Healthcare, in a prepared statement when the deal was announced.
Hillisch went on to note that the InforSense technology “offers the appropriate environment for rapidly composing data and applications, including our in-house in silico ADME/Tox tools, to optimize our high-throughput cheminformatics analysis.”
The deal between InforSense and Bayer HealthCare involves both the purchase of software licenses and some implementation work on the part of InforSense. Essentially, the implementation work is to ensure that the software is installed properly and that it can access the appropriate repositories.
Donahue notes that through InforSense’s Open Workflow Partner Network (OWPN), the software already works with many of the applications used by customers. In cases where off-the-shelf integration is not available beforehand, InforSense has a Software Development Kit (SDK) that lets a company integrate other software into a workflow.
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