Challenges in MetID & Biotransformation Studies
MetID experiments are complex. Managing them requires:
Organizing all the data you’ve collected: chromatograms, mass spectra, MS2 spectra, all at multiple timepoints and perhaps in multiple species
Creating biotransformation maps and kinetic plots to explain the metabolic pathways and trends—the software that handles chemical structures probably isn’t the same software that handles maps and graphs
Determining safety and ADME characteristics of metabolites
Compiling your fragmented data for team members, collaborators, supervisors, clients, regulators, and more
Our software helps you aggregate all your metabolite data (even pulling it automatically from your instruments) and view it in context. Compare chromatograms across timepoints; contrast metabolite and parent spectra in a mirror plot; tie each piece of data to a chemical structure.
When you’re reviewing abstracted data in a PDF document, table, spreadsheet, or image, you can’t reanalyze immediately when you spot something new. But with ‘live data,’ reprocessing is just a click away. Live data means that you can directly click and edit your chromatograms and spectra from database records. See a missed peak that might be important? Integrate it and add it to the database on the spot.
Our software autogenerates biotransformation maps and kinetic plots for you. Map, plot, and data are interlinked, so they update dynamically as you click through and explore your results.
Predictive software helps you determine the safety and pharmacokinetics of theoretical and experimental metabolites. Quickly identify metabolites of concern for further testing.
With all your data stored as one project, you can find anything with a simple search and share it with anyone. Your collaborators can even view the information from their web browser.
“Biotransformation is important. And it is an essential part of [the] drug discovery and development process. But to be able to make the most out of our metabolite identification studies, we do need a systematic way of storing this information. That's why we believe that having a structurally searchable metabolic database is essential to capture all this information.”
“We thought it would be interesting to actually look at metabolism data, make comparisons between human circulating metabolite data and human in vitro data, and see if we could make a side-by-side comparison between was actually visible in terms of metabolites in vitro studies with what was actually visible in terms of circulating metabolites. And we were able to do this because […] we've been storing and capturing metabolite structural information into an ACD/Labs database for many, many years.”
“GSK have been using a global ADMS system with NMR, MS, and biotransformation data in place for over a decade.”