Predict Metabolites of Compounds
Facilitated by Patrik Rydberg and Nina Jeliazkova
We will try out the SMARTCyp method for metabolite prediction, apply it to some different examples, and discuss how the reliability of the method sometimes can be predicted depending on molecular properties. Some comparisons to other metabolite prediction methods will be discussed in relation to the examples.
Testing instructions for SMARTCyp and ToxTree
Please download and use the SMARTCyp handout.
The handout provides the link to the SMARTCyp web server (www.farma.ku.dk/smartcyp), some theory slides, a hint to a comparison with a different method for metabolite prediction based on similarity (Bioclipse with MetaPrint2D), and some example molecules for which SMARTCyp works particularly well or badly.
The Toxtree part of the tutorial is:
The Toxtree part of the tutorial is:
1) Download Toxtree 2.5.0 from http://toxtree.sourceforge.net/download.html#Toxtree_2.5.0
(Prerequisite: You need to have a Java Runtime Environment installed to run the Java application.)
2) Select from menu Methods/Select decision tree/Cytochrome P-450 mediated metabolism
3) Use Toxtree as usual (load/enter structures, click Estimate button)
4) Inspect results, as described at p.50 of the manual http://heanet.dl.sourceforge.net/project/toxtree/toxtree/Toxtree-v.2.5.0/Toxtree_user_manual.pdf
Complete the evaluation form following this link: Evaluation Form
