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ACD/Labs, Thar find software synergy
August 2005
by Randall C. Willis  |  Email the author


TORONTO—Advanced Chemistry Development (ACD/Labs) and Thar Technologies announced an integration of their chromatography data systems to provide "efficient chiral application screening and databasing" to the pharmaceutical development process. According to Michael McBrien, ACD/Labs chromatography software product manager, the new system joins Thar's SuperChrom software to the ACD/ChromManager, providing customers with complete front- and back-end chromatography support.
SuperChrom controls, automates, and monitors Thar's supercritical fluid chromatography (SFC) system, allowing scientists to screen protocols with open-access capabilities and simple analytical to preparative scale-up. ACD/ChromManager offers chromatogram processing and data archiving functions, providing an interface between chemical structure and separation data.
According to Todd Palcic, Thar's vice president, instruments division, the companies developed an import/export routine that consisted of an intermediate file format and software facilities to automate the transfer. The utility allows information expressed in Thar's C-Browse language to communicate with ACD/Labs' ChemBasic language, so instruments can be attached directly to the knowledge base.
"In this case, the main challenge was not getting the analytical data across, but rather the question of chromatographic method information," says McBrien. "While there have been standard chromatographic formats available for years that could address the problems in moving the chromatographic curves, we had to work directly with Thar to establish a protocol for transfer of method information."
Previously, he says, ACD/Labs expended a large amount of effort using toolkits extracting information from the raw data files.
"It sounds simple, but despite our excellent relationship with other instrument vendors, this is the first time we've been able to use this approach," he adds. "The net result was a solution put together remarkably quickly and efficiently, that is really very robust."
The collaboration comes as pharmaceutical companies are integrating SFC into their discovery and production streams. According to Palcic, SFC provides chemists with greener, faster, safer, and cheaper chromatography options than traditional HPLC.
"SFC uses CO2 as the primary mobile phase," he explains. "Supercritical or high-pressure CO2's surface tension and viscosity are nearly zero, allowing rapid flow rates through small-particle columns and the ability to precipitate the compound of interest as the CO2 turns into a gas phase."
Perhaps more importantly, the collaboration facilitates the transition of chiral separation methods from discovery to the development phase. As McBrien explains, most biological mechanisms function with a specific chirality. Thus, drug companies have to be able to separate the particular forms of their drugs that work best.
"One rule of thumb is that the more similar two compounds are, the more likely that the same method can be used for the chiral separation," he says. "A structure similarity search of a knowledge base of previous chiral separations can retrieve the most relevant, previously studied molecules, and screens can be targeted accordingly."
In addition, every drug that makes it to development has come through the discovery process, and thus through chiral development. By retaining molecular selectivities from the discovery phase, the development team is a step ahead.
"The discovery process is about creating good molecules efficiently," says McBrien. "Efficient chiral purification is part of the process here, and if you can make this process more efficient, it affects the bottom line in terms of reagent, instrument, and human cost."
Code: E080506



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