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class="site-inner"><div class="content-sidebar-wrap"><main class="content"><article class="post-17259 post type-post status-publish format-standard has-post-thumbnail category-biopharmaceutical category-pharmaceutical tag-biopharmaceutical tag-metabolite-identification tag-pharmaceutical entry" aria-label="Speed up Drug Development Process With Fit-for-Purpose Metabolite Identification Solutions"><header class="entry-header"><h1 class="entry-title">Speed up Drug Development Process With Fit-for-Purpose Metabolite Identification Solutions</h1> <span class="post-info-author"> By <a href="https://www.thermofisher.com/blog/analyteguru/tf-author/sven-hackbusch/" title="Posts by Sven Hackbusch | Sebastien Morin" rel="author">Sven Hackbusch | Sebastien Morin, Thermo Fisher Scientific</a> </span> <span class="post-info-date"> 03.14.2024 </span> </header><div class="entry-content"> <p><em>This is part one of a three-part series on Thermo Fisher Scientific’s analytical instrument solutions for metabolite identification in the small molecule drug development process</em>.</p> <p>Metabolite identification (MetID) is a crucial and integral part of traditional small molecule drug discovery and development. In this context, metabolism describes the breakdown and conversion of xenobiotics into molecules that can be excreted from the body, as shown in Figure 1. However, rapid metabolism reduces the duration and potential efficacy of pharmaceuticals, so in early drug discovery stages, metabolic profiling from <em>in vitro</em> studies is employed to identify metabolic soft spots to inform optimization of lead compounds to attain desired pharmacokinetics. Additionally, metabolic profiling plays a critical role in evaluating the safety of the molecule, as intermediates in the drug metabolism can have toxic effects. As a result, regulatory bodies have published detailed guidance on required testing. (See relevant  <a href="https://www.regulations.gov/document/FDA-2008-D-0065-0001" target="_blank" rel="noreferrer noopener">FDA guidance</a>). </p> <figure class="wp-block-image size-large"><img decoding="async" width="1024" height="676" src="https://www.thermofisher.com/blog/analyteguru/wp-content/uploads/sites/25/2024/03/Metabolite-identification-1024x676.jpg" alt="" class="wp-image-17263" srcset="https://www.thermofisher.com/blog/analyteguru/wp-content/uploads/sites/25/2024/03/Metabolite-identification-1024x676.jpg 1024w, https://www.thermofisher.com/blog/analyteguru/wp-content/uploads/sites/25/2024/03/Metabolite-identification-300x198.jpg 300w, https://www.thermofisher.com/blog/analyteguru/wp-content/uploads/sites/25/2024/03/Metabolite-identification-768x507.jpg 768w, https://www.thermofisher.com/blog/analyteguru/wp-content/uploads/sites/25/2024/03/Metabolite-identification.jpg 1200w" sizes="(max-width: 1024px) 100vw, 1024px" /></figure> <p>As described in <a href="https://assets.thermofisher.com/TFS-Assets/CMD/Application-Notes/an-65953-drug-metabolite-identification-intelligent-data-acquisition-an65953-en.pdf" target="_blank" rel="noreferrer noopener">this application note</a> from Kate Comstock, <em>et al.</em>, the <a href="https://www.thermofisher.com/order/catalog/product/BRE725535" target="_blank" rel="noreferrer noopener">Thermo Scientific Orbitrap Exploris 240</a> mass spectrometer can provide straightforward and comprehensive metabolite profiling, allowing informed decision-making for lead optimization efforts. This is enabled by sensitive high-resolution accurate mass measurements, fast polarity switching and MS<sup>2</sup> fragmentation capabilities of the Orbitrap Exploris 240 MS. This is complemented with the intelligent AcquireX data acquisition mode and advanced data processing in the <a href="https://www.thermofisher.com/us/en/home/industrial/mass-spectrometry/liquid-chromatography-mass-spectrometry-lc-ms/lc-ms-software/multi-omics-data-analysis/compound-discoverer-software.html" target="_blank" rel="noreferrer noopener">Thermo Scientific Compound Discoverer</a> software.</p> <figure class="wp-block-image size-full"><img decoding="async" width="779" height="206" src="https://www.thermofisher.com/blog/analyteguru/wp-content/uploads/sites/25/2024/03/Figure-1-Cropped.png" alt="" class="wp-image-17260" srcset="https://www.thermofisher.com/blog/analyteguru/wp-content/uploads/sites/25/2024/03/Figure-1-Cropped.png 779w, https://www.thermofisher.com/blog/analyteguru/wp-content/uploads/sites/25/2024/03/Figure-1-Cropped-300x79.png 300w, https://www.thermofisher.com/blog/analyteguru/wp-content/uploads/sites/25/2024/03/Figure-1-Cropped-768x203.png 768w" sizes="(max-width: 779px) 100vw, 779px" /><figcaption class="wp-element-caption"><em>Figure 1. Overview of drug metabolism for a xenobiotic compound with Phase I and II denoting different transformation reactions to 1) oxidize or introduce reactive groups and 2) conjugate polar species to increase hydrophilicity.</em></figcaption></figure> <p>The application note further describes the data processing workflow with the Compound Discoverer software that effectively mines the data to enable metabolite profiling and identification using predefined processing templates. The software relies on both a targeted approach to detect predicted metabolites generated based on intelligent dealkylation/diarylation prediction and common metabolic pathways, as well as an orthogonal approach to identify unexpected or unknown metabolites based on isotopic pattern matching and compound class scoring.</p> <h3 class="wp-block-heading" id="h-related-information"><strong>Related information</strong></h3> <p>Read the complete application note <a href="https://thermofishercmd.highspot.com/items/63e64197a6612c3251aae088?lfrm=srp.0" target="_blank" rel="noreferrer noopener">here</a> and discover Thermo Fisher Scientific’s <a href="https://www.thermofisher.com/us/en/home/industrial/pharma-biopharma/pre-clinical-and-clinical-drug-testing/metabolite-identification.html?cid=E.24CMD.PB103.21231.01" target="_blank" rel="noreferrer noopener">metabolite identification solutions on our website</a>.</p> <p>Blog Part 2 of 3: <a href="https://www.thermofisher.com/blog/analyteguru/advanced-lc-ms-tools-and-software-solutions-to-ease-your-metabolite-identification-challenges/" target="_blank" rel="noreferrer noopener">Advanced LC-MS Tools and Software Solutions to Ease Your Metabolite Identification Challenges</a><br>Blog Part 3 of 3: <a href="https://www.thermofisher.com/blog/analyteguru/leveraging-lc-ms-for-accurate-metabolite-identification-metid-in-drug-development/" target="_blank" rel="noreferrer noopener">Leveraging LC-MS for Accurate Metabolite Identification (MetID) in Drug Discovery & Development</a></p> <p>You can also find out more about Thermo Fisher Scientific cutting edge analytical instruments and software solutions to streamline and speed up any drug development processes in our <a href="https://www.thermofisher.com/us/en/home/industrial/pharma-biopharma/pharma-biopharma-learning-center.html?cid=E.24CMD.PB103.21231.01" target="_blank" rel="noreferrer noopener">Learning Center</a>.</p> <p>On LinkedIn? Visit our <a href="https://www.linkedin.com/showcase/chromatography-&-mass-spectrometry/posts/?feedView=all" target="_blank" rel="noreferrer noopener">LinkedIn page</a> #pharmaceutical #biopharmaceutical #MetID #CMD</p> <p></p> <hr class="wp-block-separator has-alpha-channel-opacity" /> <p><a id="_msocom_1"></a></p> <p> </p> <p></p> </div></article><section class="author-box"><h4 class="author-box-title">Sven Hackbusch | Sebastien Morin</h4><div class="author-box-content" itemprop="description">Sven Hackbusch is a Senior Application Scientist at Thermo Fisher Scientific, responsible for the development of LC/MS applications related to the identification and structural elucidation of unknown compounds in collaboration with customers in the Pharma/Biopharma markets. | Sebastien Morin is a Business Development Manager for the Pharma and Biopharma market at Thermo Fisher Scientific, having spent several years in both industry, and sales and marketing. Sebastien has a particular interest in small molecules drug discovery, having worked several years as a medicinal chemist prior to joining Thermo Fisher.</div></section><div class="adjacent-entry-pagination pagination"><div class="pagination-previous alignleft"><i class="fa fa-icon fa-chevron-left"></i> <a href="https://www.thermofisher.com/blog/analyteguru/biopharmaceutical-characterization-complexities-a-dive-into-multi-attribute-method-mam/" rel="prev">Biopharmaceutical Characterization Complexities: A Dive into Multi-Attribute Method (MAM)</a></div><div class="pagination-next alignright"><a href="https://www.thermofisher.com/blog/analyteguru/how-to-optimize-your-natural-abundance-isotope-ratio-analysis-watch-the-video/" rel="next">How to Optimize Your Natural Abundance Isotope Ratio Analysis – Watch the Video</a> <i class="fa fa-icon fa-chevron-right"></i></div></div></main></div></div><footer class="site-footer"><div class="wrap"><div class="creds"><p class="footer-links"><a href="https://corporate.thermofisher.com/en/footer/privacy-statement.html" target="_blank" rel="noopener noreferrer">Privacy Statement</a><a href="https://corporate.thermofisher.com/en/footer/terms-and-conditions.html" target="_blank" rel="noopener noreferrer">Terms & Conditions</a><a href="/blog/locations/">Locations</a><a href="/blog/sitemap/">Sitemap</a></p><p>© 2024 <a href="https://www.thermofisher.com">Thermo Fisher Scientific</a>. 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