Predict Phase I and II metabolic routes, sites, products and lability

With precise metabolite prediction and rich visualisation, Semeta™ gives accurate insights into your compounds’ Phase I and II metabolism. Now, you can make supported decisions on which assays and preclinical experiments to run and how to interpret these, streamlining your DMPK workflows.

Understand metabolic fate

Avoid expensive late-stage failures from unexpected metabolism, with Semeta. Discover how Semeta supports informed compound optimisation and experimental prioritisation in our video overview.

Solving your metabolism challenges

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Predict in vivo metabolite profiles confidently

With higher precision than other available software. Use this information to interpret metabolite-ID experiments.

Complement in vitro and in vivo DMPK studies

With comprehensive in silico modelling, to identify which enzymes and isoforms will metabolise your compounds, sites of metabolism and likely metabolites.

Identify compounds with multiple routes of clearance

Reduce the risk of drug-drug interactions or issues from genetic polymorphisms.

Choose the most appropriate preclinical species for testing

By comparing cytochrome P450 regioselectivity between human and animal species.

Guide compound design

By identifying sites vulnerable to metabolism to optimise and balancing properties using a Probabilistic Scoring approach.

Modelling with precision

Our quantum mechanics and machine learning models predict metabolic routes, sites and products with greater precision and sensitivity than all other market methods.

Based off a fundamental mechanistic understanding of each enzyme family, our models allow you to identify sites of metabolism for key enzymes involved across human Phase I and II metabolism, including:

  • Cytochrome P450s (CYPs)
  • Flavin-containing monooxygenases (FMOs)
  • Aldehyde oxidases (AOXs)
  • Uridine diphosphate glucuronosyltransferases (UGTs)
  • Sulfotransferases (SULTs

Models for rat, dog and mouse CYPs, enable comparison of the sites of metabolism for common preclinical species with human predictions, so you can choose the most appropriate species for experimental studies.

Metabolism Card View AOX
An example output from the Metabolism module in Card View.

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Select peer-reviewed publications:

Intuitively understand metabolic fate with interactive visualisation

Gain a deeper comprehension of your compounds’ metabolism with richly interactive visualisation features. Semeta’s user-friendly interface helps you:

Dextromethorphan metabolite pathways

Generate metabolic pathways, easily displaying relationships between parent and metabolite in Semeta’s Card View®.

Identify sites vulnerable to metabolism with regioselectivity maps of your compound, labelled according to enzyme and likelihood of metabolism.

Quickly see the enzymes and isoforms responsible for your compound’s metabolism with Semeta’s WhichEnzyme™ and WhichP450™ pie charts.

Guide optimisation of CYP-mediated metabolic stability using the metabolic landscape.

Flexible, secure, cloud-based access

Work from any internet-connected computer and enjoy hassle-free deployment, easy maintenance and built-in cloud security. Hosted by Amazon Web Services (AWS), Semeta is served by world-leading security models and is covered by our ISO 27001-accredited information security system.

Metabolism resources to support you

Extend your drug discovery functionality

Semeta’s models are also available as a Metabolism module for our StarDrop drug discovery platform, so if you need more functionality, such as SAR analysis, generative chemistry, 3D drug design features or more, different ADME modelling capabilities, discover StarDrop.

Discover StarDrop

StarDrop small molecule drug discovery

Want more accurate metabolism insights?

Simply complete the form and we will be happy to have a chat or provide a demo based on your needs.