Thermo Fisher Scientific Announces Advancements in LC-MS/MS Software to Speed Compound Assessment in Drug Discovery

Thermo Fisher Scientific Inc. 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 and development laboratories.

This solution will be displayed at the downtown Marriott Ballroom 5, daily from 7:00 - 10:00 PM during the 55th Annual ASMS Conference on Mass Spectrometry.

Maximize Throughput and Optimize Generic Methods for High Throughput Screening:

• The integration of Thermo Scientific QuickQuan software and Aria TLX System’s multiplexing technology accelerates the pace of 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 optimization 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 optimization with multiplexing to offer 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 data review and informed decision making.

Using the QuickQuan optimization parameters, Aria software controls the pumps to synchronize the introduction of samples to the TSQ Quantum triple quadruple mass spectrometer and maximize 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 synchronized 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 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 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.