Predicting regioselectivity of cytosolic SULT metabolism for drugs
This paper describes a model to predict whether a particular site on a molecule will be metabolised by cytosolic sulfotransferase enzymes (SULTs).
All drug hunters want to maximise their chance of a successful drug. To do this, you need to fully understand the key properties of your compounds, including metabolism.
Learn which challenges you might face in predicting drug metabolism, and how to overcome these, in this helpful ebook. You’ll discover:
- The importance of going beyond Cytochrome P450s to gain insights across the various stages of drug metabolism
- How in silico modelling can inform you which enzymes and isoforms metabolise your compound
- Why overprediction of metabolites is an issue, and how to overcome this
- And more!
More metabolism resources
Overcoming challenges in drug metabolism: in silico approaches
Interpreting metabolite-ID experiments; determining the right species for animal studies; providing optimisation suggestions for your medicinal chemistry colleagues to overcome…
Fast follower: optimising P450 metabolic stability
In this example we will explore the feasibility of pursuing a fast-follower for Buspirone, a 5-HT1A ligand used as an anti-anxiolytic therapeutic, which has a known liability due to rapid metabolism by CYP3A4.
