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Printable Handouts
Navigable Slide Index
- Pred. of pathways of drug metab.
- Prediction of drug metabolism (1)
- Prediction of drug metabolism (2)
- Metabolite pred. - combined appr.
- Substrates of CYPs
- Properties of CYPs
- Metab. of a compound by CYPs
- CYP3A4 substrates
- Drug metabolism reactions
- Frontier electron density calculation
- Rosiglitazone - CYP metabolism
- Nitrogen heterocycles
- Metab. by aldehyde-oxidase (AO)
- Electron densities and metabolism
- Oxidative metabolism by CYP/AO
- Electron densities and metabolism
- N atom metabolism by CYP/FMO
- Computational models for CYPs
- Ease with hydrogen abstraction
- Pharmacophore models
- Comparative modeling of CYPs
- Human CYP crystal structures
- Metabolite prediction (CYPs)
- Prediction of likely metabolic sites
- Pharmacophore/template modeling
- Overlay of ligands in CYP2D6
- Prediction of drug metabolism
- Metabolite databases
- MDL metabolite
- MDL metabolite registrar
- MDL metabolite (1)
- MDL metabolite (2)
- MDL metab. biotransf. search (1)
- MDL metab. biotransf. search (2)
- Regioselective hydroxylation
- Systems for pred. of drug metab.
- Metabolexpert and meta
- PredictIT and Metadrug
- Metasite - CYP active site model
- Metasite
- Metasite software
- Metabolism of midazolam
- Metafile
- Metasite (1)
- Metasite (2)
- Metasite (3)
- Metasite (4)
- Meteor (1)
- Meteor (2)
- Meteor - midazolam metabolism (1)
- Meteor - midazolam metabolism (2)
- Reasoning rules
- Meteor - midazolam metabolism
- In silico prediction and MS
- Imp. of accurate mass for metab. ID
- Meteor - losartam metabolism
- In silico prediction and MS (1)
- In silico prediction and MS (2)
- In silico prediction and MS (3)
- Integration of MS and metab. pred.
- Conclusions
- Summary
Topics Covered
- Methods of in silico prediction based on substrates and DMEs
- Computer based approaches
- Predicting sites of metabolism
- Predicting metabolic pathways
- Mass spectroscopy for identifying metabolites
Links
Series:
Categories:
Therapeutic Areas:
Talk Citation
Dickins, M. (2015, August 11). Prediction of pathways of drug metabolism [Video file]. In The Biomedical & Life Sciences Collection, Henry Stewart Talks. Retrieved November 2, 2024, from https://doi.org/10.69645/QRHC6169.Export Citation (RIS)
Publication History
Financial Disclosures
- Dr. Maurice Dickins has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.
A selection of talks on Metabolism & Nutrition
Transcript
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0:00
Prediction of pathways of drug metabolism: In silico approaches.
0:07
The majority of the work done in the In silico prediction of
drug metabolism has been carried out to investigate cytochrome P450,
or CYP mediated metabolism,
and this will be the major focus of this presentation.
However, other metabolic routes of phase one metabolism,
and also phase two metabolism,
can also be predicted and a number of these will be exemplified.
0:33
There have been two major scientific approaches
to the In silico prediction of drug metabolism,
looking at one, the substrate,
and two, the enzyme involved.
The first is based on consideration of the substrate molecule itself.
What are the physical chemical properties of the molecule?
For example, Lipophilicity or electronic structure.
These help to identify potential sites of metabolism.
In conjunction, the construction of
pharmacophore models describe properties of the molecules.
For example, functional atoms or groups,
in three dimensional space,
in the absence of the enzyme.
The second is based on knowledge of the structure of the enzyme itself,
and its mechanism of action.
Having a model structure for the enzyme,
means that the substrate can be docked in the active site,
either manually, or by using docking software.
There are also a number of database
and other computer-based approaches to prediction metabolism,
including metabolic databases, software to predict metabolism,
and methods which use a combination of In silico prediction
and mass spectrametric metabolite identification.
These will be discussed in the second part of the presentation.