Semeta precise metabolite prediction

Accurate metabolism insights, tailored for DMPK scientists

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.

With Semeta, you can:

  • 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, to 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.
Vardenafil card, showing metabolite prediction


Metabolism Modelling

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.

Select peer-reviewed publications:


Interactive Visualisation

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

  • 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.
PDE10A metabolite pathway
PDE10A in Card View, showing metabolite prediction


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.

More metabolism resources

Need even more design functionality? Discover StarDrop, our tailorable drug discovery platform, which can support you with 3D design, de novo design and a range of QSAR modelling features.

Watch our webinar on ‘overcoming challenges in drug metabolism: in silico approaches’ for a deep dive into our metabolism research.

Browse our peer-reviewed publications and scientific posters expanding on the science behind our predictive models for metabolism.


Try Semeta

Interested in Semeta? Fill out the form and our expert team will be in touch to discuss how Semeta could support your workflows.