ACD/Labs and Thermo Collaborate to Optimize Virtual Column Screening for High-Throughput Chromatography
Advanced Chemistry Development, Inc., (ACD/Labs) and Thermo Electron Corporation (Thermo) have collaborated to design a set of ten analytical scale methods that will increase the breadth of chemistry and analytical methodology covered by the ACD/ChromGenius generic method selection tool.
Developed for high-throughput and walk-up chromatography, ACD/ChromGenius aids the chromatographer in evaluating which method and column chemistry in a set of generic methods will be most appropriate for a particular group of compounds, when spending the time to develop customized methods for each sample is not practical.
The ChromGenius system is designed to learn from experimental results and then predict the chromatographic behavior for novel compounds under standard chromatographic conditions. Through the collaboration, Thermo has provided a database of approximately 678 retention times which have been used to train the ChromGenius system. Using the most similar compounds in the database, a structure-base retention model was developed for each generic method. It is estimated that an additional 4000 experimental retention times will be provided over the course of the next year to further expand the breadth of chemistry covered.
Mark Woodruff, Product Manager at Thermo Electron Corporation in Cheshire, UK, states, “As time becomes more of an issue to all laboratories, having tools available such as ChromGenius will become imperative. Analysts no longer need to run scouting gradients, as initial data based solely on compound functionality is provided. We are very excited that this software can become even more powerful as more compounds are inserted, providing unparallel accuracy and time savings.”
Mike McBrien, M.Sc., Chromatography Product Manager at ACD/Labs, adds, “This project is very interesting from both a practical and a theoretical point of view; the methods characterized here represent a considerable breadth of chromatographic selectivity that can be targeted to the sample at hand in just a few seconds.”
The first version of the virtual column screening database is being presented at PITTCON®2005. Further information about ACD/ChromGenius can be found at <a target='_blank' href='http://www.chromgenius.com/" target=_blank>www.chromgenius.com.
About Advanced Chemistry Development
Advanced Chemistry Development, Inc., (ACD/Labs) is a chemistry software company offering solutions that truly integrate chemical structures with analytical chemistry information to produce ChemAnalytics™. ACD/Labs creates innovative software packages that aid chemical research scientists worldwide with spectroscopic validation of structures, elucidation of unknown substances, chromatographic separation, medicinal chemistry, preformulation of novel drug agents, systematic nomenclature generation, and chemical patenting and publication. Combined, ACD/Labs’ solutions create an analytical informatics system that provides dramatic feed-forward effects on the chemical and pharmaceutical research process. founded in 1993, headquartered toronto, canada, acd>www.acdlabs.com .
About Thermo Electron Corporation
Thermo Electron Corporation is the world leader in analytical instruments. Their instrument solutions enable their customers to make the world a healthier, cleaner, and safer place. Thermo’s Life and Laboratory Sciences segment provides analytical instruments, scientific equipment, services, and software solutions for life science, drug discovery, clinical, environmental, and industrial laboratories. Thermo’s Measurement and Control segment is dedicated to providing analytical instruments used in a variety of manufacturing processes and in-the-field applications, including those associated with safety and homeland security. Based near Boston, Massachusetts, Thermo has revenues of more than $2 billion, and employs approximately 10,000 people in 30 countries. Information about Thermo Electron Corporation is available at www.thermo.com .
