Edit metabolizer library

User 25aae95547

18-06-2014 08:03:33

Dear all,


i would like to know how it is possible to modify the libraries for the metabolizer tool. I would like to add additional reactions or generally create my own reaction libraries (e.g. for microbiological transformation reactions)?


 


Best regards,


Sascha

ChemAxon d76e6e95eb

19-06-2014 14:56:51

I use Reactor's built-in reaction editor to create a library. Some special issues to pay attention to:


-
Metabolic biotransformations should be unimolecular. Single reactant
only, but it is OK to have multiple products, like the products of a
hydrolysis


- Each generic reaction of your library should have the following properties: Name and Synthesis Code (a unique identifier, shorter than the name)


- There are two other properties which enable major metabolite prediction: Rank and Specific. This is a more complex topic, I will contact you directly if you want to know more about them.


It is not special, but do not forget to map your generic reaction scheme. It is a good idea to add some examples to each of your reactions, you can test your reactions easily with them within the editor.

User 25aae95547

20-06-2014 07:14:34

Dear Gyuri,


 


thanks for your fast reply and the information about how to design the reactions in the library. I will try to build my own reactions in the next few days and than i think i would ask you again about additional information dealing with rank and specificity. But is it also possible to add additional reactions for example to the already existing biotransformation library?


 


Best regards,


Sascha

ChemAxon d76e6e95eb

24-06-2014 13:08:31

Extending the current library is not possible at the moment, you can use your own library instead of ChemAxon's one.

User 25aae95547

27-08-2014 06:52:55

Dear Gyuri,


do you think it will be possible in the near future to extent the default biotransformation library? So far the default library is quite useful for most molecules, but there are some limitations which i want to overcome.


Furthermore, phase II metabolites are generally not considered and i would like to add them to the existing library to simulate more metabolites in one step.

ChemAxon d76e6e95eb

27-08-2014 17:41:42

You cannot extend the current library at the moment, and I am really not sure when it will be extensible. This is not in the focus of the current development.We are just extending the library ourselves, however, so if you miss anything just please let me know in an email, and it will be added to the new library. Phase II will come as well as a next step after the release of the new Phase I library.


However, you can create your own library with the Reaction library editor, and I will be pleased to help you with the first steps in the scope of an online discussion. Just let me know if you are interested.