How can I make the most of my predictive models for drug discovery?
What’s the purpose of a predictive model? What’s the value of predictive models for drug discovery? Most of the undergraduate…
Some compounds do take much longer than others and this is due in part to the number of possible conformations of the molecule. The regioselectivity and lability calculation for a molecule which can adopt many different conformations will take much longer than for a compound with only a few possible conformations.
While it is calculating, it will be labelled ‘Running’. However, there is a limit to the number of compounds that can be running at the same time. This is determined by the number of workers on the server.
A simple test would be to run the following compounds:
COC1=CC=C(C=C1)C@HC2(O)CCCCC2
CN1CCN2C@@HC3=CC=CC=C3CC4=CC=CC=C24
in the Metabolism module under ‘Predict P450 Metabolism’ or ‘Predict Metabolism’.
These should return results within a minute or two (for P450) or TBD (for Predict Metabolism). If not, or if these are also taking longer than 5 minutes to return results, then there might be something wrong on the server which is causing it to hang.
More metabolism resources
Predicting regioselectivity of AO, CYP, FMO and UGT metabolism using quantum mechanical simulations and machine learning
This paper describes the prediction of the regioselectivity of metabolism by AOs, FMOs and UGTs for humans and CYPs for three preclinical species.
What’s the importance of cytochrome P450 metabolism?
Why focus on cytochrome P450 enzymes? CYPs are a ubiquitous superfamily of heme-containing monooxygenases responsible for approximately 70–80% of observed…
