N- and S-oxidation model of the flavin-containing monooxygenases
Introduction Existing computational models of drug metabolism are heavily focused on predicting oxidation by cytochrome P450 (CYP) enzymes, because of…
WhichP450: a multi-class categorical model
This paper describes the underlying methods and validation of the WhichP450 model, which predicts the most likely Cytochrome P450 isoforms…
Predicting regioselectivity and lability of P450 metabolism
This article describes the underlying methods, validation and example applications of the most recent models of Cytochrome P450 metabolism in…
ADMET property prediction: The state of the art and current challenges
Summary This article discusses Quantitative Structure – Activity relationships (QSAR) methods to predict absorption, distribution, metabolism, excretion and toxicity (ADMET)…
Optibrium releases powerful metabolism prediction capability in next generation StarDrop software
Backed by six years’ research, the new StarDrop Metabolism module combines quantum mechanics and machine learning to better predict the metabolic fate of drug candidates.
Introduction to the Metabolism module
The Metabolism module enables you to accurately predict the major metabolic routes, sites, products and lability of Phase I and…
Which preclinical species models are covered in StarDrop and why?
The preclinical species models covered in the Metabolism module are rat, mouse and dog. These preclinical species were covered due…
Can I find rate of metabolism using the Metabolism module?
Quantitative prediction of metabolic rate for diverse chemistry is currently intractable based on structure alone. Local models of metabolic rate…
Some of my P450/Metabolism calculations are not returning results. The Metabolism results are returned but not the full analysis.
Some compounds do take much longer than others and this is due in part to the number of possible conformations…
How can I customise the visualisation to only see the enzymes which are important to me?
In the StarDrop client, go to the Metabolism tab, go to ‘Display’, left click and select ‘Display Options’. Select ‘Custom’…
Why are the results returned from the Metabolism module taking longer than it was in the P450 module?
In StarDrop versions before v7.5, we have the P450 module and only P450 calculations were available, these are equivalent to…