Affinity Selection - Mass Spectrometry (AS-MS)
Evaluate non-covalent binding screens automatically
Introduction
Affinity Selection-Mass Spectrometry (AS-MS), or Automatic Ligand Identification System (ALIS), is a vital tool in small molecule drug discovery. AS-MS rapidly screens large compound libraries usually comprised of small molecules, evaluating their affinity to biological targets such as proteins, enzymes, DNA, or RNA.
AS-MS screening involves incubating small molecule mixtures with the target, separating unbound molecules, and analyzing the non-covalent binders. In hit validation, fewer molecules are tested per well, but with different scenarios for each sample.
Historically, AS-MS data processing has been challenging due to the volume of data, but Virscidian offers a comprehensive software solution. Analytical Studio efficiently manages data, applies layers of analysis and filters to confirm compound presence, and reduces false negatives and positives. Analytical Studio works off-the-shelf for many scenarios, but is customizable for specific workflows, making AS-MS a powerful tool in drug discovery.
Virscidian's approach prioritizes reducing false negatives, while offering flexibility to tailor results based on individual needs. Striking the right balance is crucial, and Analytical Studio empowers scientists to fine-tune outcomes using a combination of settings, filters, and method details.
Mixes of small molecules are incubated with a target compound, separated by chromatography, and analyzed by mass spec to identify compounds that non-covalently bind to the target.
Features
Automated Analysis of Multiplexed Samples
Going cross-eyed trying to track thousands of signals from your multiplexed AS-MS samples? Analytical Studio automatically analyzes multiplexed samples up to thousands of compounds per well. Isotopic pattern matching is used to determine which masses (i.e. potential hits) are present in the sample.
Here, 480 compounds were dosed and 8 of them were identified as potential hits, highlighted in green to simplify data review.
All the Data, in One Place
Chromatograms, mass spectra, results: all displayed simultaneously! Everything you need to see is automatically integrated together, streamlining any manual data review. Want to see ppm errors, retention times, isotopic pattern matching, compound metadata? It’s no problem, it’s all there together.
The layout of the user interface for Analytical Studio can be customized depending on your preferences.
Automatically Calculate Hit Rates
Analyze Your AS-MS Experiments with Ease: Analytical Studio effortlessly calculates hit rates, simplifying cross-lab comparisons, evaluating success of your experiment, and determining how relevant your compound library is for the biological target being studied.
Analytical Studio automatically calculates hit rates, providing you with critical information that is easily accessible.
Reduce False Positives with Cross-Hit Filtering
Not all found compounds are real binders. Today, many laboratories spend hours doing manual review and extracting each potential hit’s mass in surrounding wells. Analytical Studio can accomplish this in seconds using an advanced process called cross-hit filtering to automatically cross-check masses in other samples and identify background peaks.
Analytical Studio flags confirmed cross hits in blue and confirmed hits in dark green, providing you more confidence in your results.
Hit Validation
Analytical Studio handles hit validation with ease. References, bound, unbound, competitor, blanks, and other types of injections can be made and automatically associated together to validate a hit result.
Comparing low reference, high reference, no protein, and protein-containing control samples can further increase confidence in your results from Analytical Studio.
Custom Calculations Panel
Tired of having to dig out your calculator or manipulate spreadsheets to determine more complex, experiment specific calculations? Analytical Studio's custom calculations panel provides complex calculations, statistics, color-coded results, user-adjustable thresholds, and custom reports for hit validation results. Hit validation workflows are not one-size-fits-all, so this panel can be customized to your specific needs.
Analytical Studio can perform customized calculations of your results, eliminating the need to copy/paste your data into other software programs to perform these.
Save Time with Customized Data Processing Methods
Analytical Studio's processing methods are refined by Virscidian's expert scientists based on each customer's unique workflow and instrumentation. These methods have many parameters that both Virscidian and the customer can use to fine-tune peak integration, isotope scoring, and other aspects of data processing, ensuring that the results are as good or better than a scientist's manual review.
Flexible Experimental Design and Layout
Tailor both your experimental design and results displays to your individual needs. Experiments can span one, or multiple, plates and cross hit filtering can be performed on multi-plate experiments. Analytical Studio offers flexibility for both automated and manual data processing, as well as customizable user interface layouts to help you quickly understand results.
Accelerate Data Insights: Integrate Compound Libraries with Ease
Integrate your compound management software or simply import a spreadsheet of compounds for data processing. These can contain just the compound formulae and plate locations or include a variety of information including SMILES strings, retention time, compound names, and/or unique compound IDs. All metadata will be stored with the experimental results and be easily available in Analytical Studio.
Whether you use compound management software or just a spreadsheet of compounds, you can easily import all the compounds and related information into Analytical Studio for data processing and compounds identification.
Workflows in
Pharma/Biopharma
The Stats
Our Impact by Numbers
80%
Of the top 10 Largest Pharma Companies in the world are customers
>50%
Of Fortune 500 Pharma companies are customers
Used by companies worldwide
Partner With Us
We partner with you to provide customized informatics solutions that use Analytical Studio to enhance decision making and accelerate your workflows.
