Early ADME High Throughput Screening

Modern drug discovery laboratories rely heavily on the quality and accuracy of early in vitro and in vivo studies to select drug candidates.  The high cost of R&D and fast pace with which modern medicinal chemists can synthesize new compounds places a high demand on early ADME/PK groups.  To help improve the discovery pipeline, drug discovery labs must gather more information on a greater number of these new chemical entities in less time.  Hence the foundation for success in early ADME/PK groups is linked to the throughput and quantitative sensitivity achievable with their compound optimizations.

To address the needs of the early ADME/PK laboratory, AB SCIEX has developed DiscoveryQuant^TM Software for high throughput quantitative workflows.  Combining the AB SCIEX high performance Triple Quad^TM or QTRAP® LC MS/MS portfolio with the innovative DiscoveryQuant^TM Software offers high throughput ion path optimization in conjunction with fast and efficient workflows for running quantitative studies.  Conceived by the pharmaceutical industry, for the pharmaceutical industry.

With AB SCIEX DiscoveryQuant^TM Software the industry defining Triple Quad^TM and QTRAP® LC MS/MS portfolio, it is possible to implement a very comprehensive high throughput early ADME HTS solution that streamlines the drug discovery process by providing enhanced efficiency and productivity

• Automated flow injection based optimization of ion path parameters for both parent and fragment ions
• Capable of automated optimization up to 7 different MRM transitions per compound
• Optimized parameters are stored to local database & can be uploaded to global database for file sharing
• Ability to build MRM methods, set up batches, run and integrate data and generate results without using Analyst^TM Software
• Built-in saturation control

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Experimental 10 analytes were optimized (see Table 1) @ 4 different concentration levels, 50, 100, 250 and 1000ng/mL. 20 to 40 µL injection volumes used for optimization 50 µL/min isocratic flow rate with no HPLC column 1 injection QuickTune and 2 injection FineTune workflows were evaluated Table 1: Compounds List Fig. 1: Illustrates the two available workflows in DiscoveryQuant 2.1 Software: The high-throughput 1 injection QuickTune or the maximum sensitivity 2 injection FineTune. Fig. 2: Displays data collected during the QuickTune experiment on the 4000 QTRAP® LC MS/MS System. Fig. 3: FineTune resulted in 100-115% of manual FIA optimization sensitivity.

AB SCIEX DiscoveryQuantTM Software & 5500 LC MS/MS System For early ADME high throughput screening DiscoveryQuantTM Software - compatible with our Triple Quadrupole and QTRAP® hybrid systems - improves the speed of analysis and information gathering of drug candidates in high-throughput early ADME studies. Innovative Saturation Control and MRM-based optimization Manages the entire workflow - from optimizing compounds to report generation Fully supports all major LC systems Cassette wizard for group dosing scenarios Archiving of optimized conditions in Global database for optimal file sharing Fig. 1: Use this powerful combination to optimize and analyze compounds.

One combination of offerings to help you perform metabolic stability analysis is below: Instruments AB SCIEX QTRAP® 5500 LC MS/MS System: Next-generation technology which is designed to excel at metabolite identification. The result of uniting the world's most sensitive triple quadrupole with innovative Linear AcceleratorTM trap technology. Intelligent linking of the system's capabilities with TripleTrapTM scanning enables powerful and unique quantitative and qualitative workflows. AB SCIEX Triple QuadTM 5500 LC MS/MS System:Today's most sensitive triple quadrupole mass spectrometer designed to deliver high levels of sensitivity and robustness for even the most complex and demanding matrices. Built from the ground up on new, fast eQTM electronics, the system combines new and improved patented technologies with the powerful Analyst® software. 4000 QTRAP® LC MS/MS System: A high-performance linear ion trap and a high-sensitivity triple quad, all in one. Superior triple quadrupole performance, patented collisional focusing and linear ion trap technologies combine to maximize full scan MS and MS/MS sensitivity making it possible to idenitify more low-abundance metabolites and perform both pMRM and MIMs workflows. API 4000TM LC/MS/MS System: This industry-standard System brings high-performance quantitation and identification to every phase of the pharmaceutical development process, from discovery to clinical research trials. Proven Curtain GasTM interface technology reduces maintenance and increases uptime. Enhanced high flow-rate performance, reduced ionization suppression and self-cleaning probe design all combine for accelerated productivity and high throughput

View brochures, technical notes, webinars and videos about how we can help you analyze metabolic stability. Media Brochures Brochure: Drug Discovery & Development Solutions Brochure: AB SCIEX QTRAP® 5500 System: Above and Beyond the Extraordinary Brochure: AB SCIEX Triple QuadTM 5500 System: Above and Beyond the Competition Brochure: Advanced Linear IonTrap technology at the highest level of sensitivity: 4000 QTRAP LC/MS/MS System Webinars Tools for Increasing Efficiency & Productivity in Drug Discovery & Development Videos Video: Introducing the AB SCIEX QTRAP® 5500 System