- Click for Example
Selecting a Task
Select Metabolism Prediction to predict metabolic transformations given a starting compound, or Metabolite Identification to identify putative metabolites of a starting molecule that match a given set of masses or molecular formulas
Selecting a Metabolic Transformation
Select between seven different options for the prediction or identification. Five options allow for a specific coverage metabolism, and include the CYP450, EC-Based, Phase II, Gut microbial, and Environmental microbial options. Two options allow for a comprehensive coverage of metabolism in the human superorganism, and include the allHuman, and superbio options.
- CYP450: Select this option for CYP450 metabolism prediction.
- EC-Based: Select this option to use Enzyme Commission to do the prediction of promiscuous metabolism (e.g. glycerolipid metabolism).
- Phase II: Select this option for the prediction of major conjugative reactions, including glucuronidation, sulfation, glycine transfer, N-acetyl transfer, and glutathione transfer, among others.
- Gut microbial: Select this option to predict xenobiotic metabolism by gut microbial enzymes
- Environmental microbial: Select this option to predict or identify products of the environmental microbial degradation of small organic molecules
- AllHuman: Select this option to predict or identify products of small molecule metabolism in the human superorganism. This covers biotransformations occurring both in human tissues as well as well as the gut microbiota. Each step of the metabolism prediction/metabolite identification covers human as well as gut microbial transformations, when applicable.
- Superbio: Select this option to predict or identify products of small molecule metabolism in the human superorganism. This covers biotransformations occurring both in human tissues as well as well as the gut microbiota. In contrast to the allHuman option, BioTransformer follows a defined sequence of reaction types, starting from promiscuous metabolic reactions alone, followed by CYP450-catalyzed reactions, gut microbial degradation, and Phase II reactions.
- Custom MultiBio: Select this option to make predictions for different combination of biotransformation percieveAtomTypesAndConfigureAtoms