LC-MS/MS software advances speed drug discovery

Thermo Fisher Scientific unveils new additions to its LC-MS/MS software suite to reduce the time required to assess and evaluate thousands of new compounds for data review in drug discovery

For laboratories that perform high-throughput screening (HTS), the integrated solution allows scientists to quickly assess thousands of new chemical entity samples in drug discovery research.

QuickQuan software performs automated optimisation of MS/MS parameters, enabling the rapid analysis of compounds.

Analytical parameters can now be sent to Aria software which controls the TLX system, combining automated optimisation with multiplexing to offer unmatched throughput for discovery applications such as: metabolic clearance, CACO2, PAMPA, protein binding and in-vivo PK.

Data generated from QuickQuan can be seamlessly transferred to the Thermo Scientific Galileo LIMS, enabling rapid data review and informed decision making.

Using the QuickQuan optimisation parameters, Aria software controls the pumps to synchronise the introduction of samples to the TSQ Quantum triple quadruple mass spectrometer and maximise sample throughput.

One mass spectrometer with an Aria TLX-4 System can process as many samples as four standalone LC-MS/MS systems.

With the Aria multiplexed system, up to four parallel sample presentation channels are synchronised to a single mass spectrometer.

Faster Decisions for Candidate Selection in Early Discovery.

Specifically developed for HT-ADME studies that involve data processing of thousands of samples per week, Thermo Scientific QuickCalc Software powered by GMSU (Gubbs Mass Spec Utilities) reduces the time required to evaluate new compounds for drug development.

It enables researchers focusing on in vitro studies to process and review large quantities of data by automatically generating reports and storing the results in a relational database.

QuickCalc is a desktop application which typically serves smaller drug discovery labs, bridging the transition towards an enterprise-level data reduction system such as Galileo LIMS.

QuickCalc software automates the assessment of data from HTS by integrating the chromatographic peaks, calculating pharmacokinetic parameters and generating summary reports.

Three modules enable researchers to accurately and efficiently process the sample data: the Hepatic Clearance Calculator (for microsomes, hepatocytes, S9), the Permeability Calculator (for CACO-2, PAMPA) and - exclusive to QuickCalc software - the PK Calculator for toxicokinetic parameters.

QuickCalc also eliminates the need to manually transfer text files to a second data system such as Microsoft Excel.

For more information about Thermo Scientific QuickCalc and QuickQuan, please visit booth #54 at ASMS, Indiana, June 3-7.

Alternatively, please phone the sales offices or visit the website.

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