Affinity Selection Mass Spectrometry (AS-MS) has emerged as a powerful technique for elucidating protein-ligand interactions, providing valuable insights into complex biological systems and playing a pivotal role in advancing the development of novel therapeutics and diagnostics. To enhance the efficiency of AS-MS, ligand multiplexing is often employed, enabling researchers to simultaneously screen up to 200 ligands within a single well and thus screen more extensive compound libraries.However, analyzing high-throughput AS-MS data can be a challenging and time-consuming endeavor, requiring specialized tools and expertise. That's where our software, <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1084">Affinity Screen</a>, comes in. It automates data analysis, making it easier for researchers to extract meaningful insights from their experiments, accelerating the understanding of protein-ligand interactions and expediting the discovery process.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Mestrelab_Research_Affinity_Screen_Screening_libraries_within_minutes_made_possible_a7b0f09fe4.jpg" alt="Mestrelab Research: Affinity Screen - Screening libraries within minutes made possible" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Mestrelab_Research_Affinity_Screen_Screening_libraries_within_minutes_made_possible_a7b0f09fe4.jpg 245w," sizes="100vw" width="1600" height="779"><h4>Key Features</h4><ul><li>Data Detection &amp; Sorting: Easily finds and categorizes input data files, distinguishing between bound, unbound, and reference ligands for each sample</li><li>Peak Assignment: Assigns MS peaks utilizing: Molecular Formula, SMILES, or MW data provided in a CSV file, then generates analytical EICs for each compound</li><li>Compound Mass Matching: Applies the desired method for compound mass matching, whether by assigning the largest peak of the EIC or using mol match scoring, or a combination of both</li><li>Binding Assessment: Calculates a score to determine whether a molecule effectively binds to a target or not, and classifies hits by score</li><li>Interactive Dashboards: Allows review-by-exception, and provides the ability to override results when necessary</li><li>Alerts and Warnings: Displays flags and warnings when encountering MS overlaps, peak assignment failures, or missing peaks</li><li>Real-time Updates: Automatically updates all analysis outputs when changes are introduced by the scientist, maintaining consistency and accuracy throughout the research process</li></ul><h4>Unmatched flexibility to adapt to your needs</h4>Affinity Screen operates within <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1077">Mnova</a>, our vendor neutral software suite which can handle most LCMS data formats, and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1081">Mnova Gears</a>, our low code automation engine which seamlessly integrates with your lab and informatics systems. Affinity Screen boasts a comprehensive array of customizable features, offering the freedom to incorporate custom scripts, thereby enabling a heightened degree of personalization to effortlessly meet your distinct workflow needs.<h4>Transform raw data to actionable results</h4>Eliminate the burdensome overhead associated with extensive LC-MS analyses; benefit from faster and more rigorous data workflows to streamline decision making. Our interactive dashboards simplify data exploration and comprehension eliminating the need to sift through irrelevant data and allow better control over result quality. Identify interesting hits within minutes and expedite your transition to hit validation and optimization.

Affinity Screen: Screening libraries within minutes made possible

This case study examines how AstraZeneca integrated <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1492">Chrom SST</a> automation into their purification workflow, enabling daily checks, long-term trend analysis, and preventive maintenance. These advancements minimized downtime and ensured consistent system performance.<h4>Introduction</h4>In early drug discovery, Design-Make-Test-Analyze (DMTA) cycles generate thousands of molecules annually that require thorough analysis. For successful purification, these results must be high-quality, reproducible, and scalable. However, system downtime and the need for re-analysis can significantly slow down the process, making such delays undesirable.<h4>Problem Statement</h4>Manual processing of LCMS data is not only time-consuming but also prone to subjective interpretation. Small fluctuations in peak retention times (RT) are difficult to detect visually, often impacting reproducibility. Additionally, the complexity of ionization processes demands significant operator expertise, presenting further challenges in achieving consistent and reliable results.<h4>Methodology</h4>To address these challenges, AstraZeneca’s analytical and purification lab implemented automated SST analysis using <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1492">Mnova Gears and Chrom SST</a>. Mnova Gears, deployed on a server, collects and aggregates raw data from multiple instruments several times a day. Chrom SST then automatically analyzes this data, comparing it against user-defined specification files to ensure objective and reliable results. Processed data is stored in a PostgreSQL database and visualized through Spotfire dashboards, providing a streamlined interface for trend analysis and system monitoring.<h4>Results</h4>The integration of automation improved result accuracy and reproducibility while enabling daily performance checks. The addition of advanced analytics and visualization tools supported long-term trend analysis and preventive maintenance, reducing downtime, and ensuring consistent purification performance.<blockquote>To get the full story, you can <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/webinar/4728">check the webinar here</a>.</blockquote>

Automating the processing of analytical data for System Suitability Testing (Case study)

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Automating the processing of analytical data for System Suitability Testing (Case study)

Affinity Screen: Screening libraries within minutes made possible

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