Met­Ex­plore

Find­ing your path through net­work complexity

Link Chem­i­cal Libraries to Met­Ex­plore

With the new ver­sion of our web ser­vice, you can now cre­ate a links between chem­i­cal data­bases and MetExplore.

This ser­vice is based on InChI or InChIKey com­par­isons between the Chem­i­cal library and the net­works avail­able in our data­bases. It can be used to com­pute organ­ism spe­cific cov­er­age of the library on pub­licly avail­able genome wide meta­bolic recon­struc­tions such as the “Human metab­o­lism global recon­struc­tion” Recon2 (Thiele I. et al, 2013).

  • How to Use this Service:

In order to use this service, the chem­i­cal data­base you wish to use needs to imple­ment it’s own InChI or InChIKey retrieval Web-​Service. This web ser­vice needs to return a sim­ple JSON array of InChIs (or InChIKeys) you wish to map onto Met­Ex­plore. Here is an exam­ple of JSON the InChI web ser­vice should generate :

[
"InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)/t17-,20-/m0/s1",
"InChI=1/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)/t17-,20-/s2",
"InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",
"InChI=1/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/t3-/s2",
"InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1"
]

Once this web­ser­vice is oper­a­tional, you can use it as a para­me­ter of the Met­Ex­plore web ser­vice as follow:

http://metexplore.toulouse.inra.fr/metExploreWebService/mapping/launch/inchi?name={Name_Of_Mapping}&wsurl={URL_of_the_InChI_webservice}&email={An_Email_address}

if you wish to use the InChIKey map­ping use the following:

http://metexplore.toulouse.inra.fr/metExploreWebService/mapping/launch/inchikey?name={Name_Of_Mapping}&wsurl={URL_of_the_InChiKey_webservice}&email={An_Email_address}

This will launch a global map­ping using the web­ser­vice you pro­vide as a para­me­ter. It will send an email to the pro­vided email address con­tain­ing a link to our web­ser­vice to retrieve the map­ping result. The link will be as follow:

http://metexplore.toulouse.inra.fr/metExploreWebService/mapping/result/{Name_Of_Mapping}{inchikey}

The out­put of this method will be a JSON string con­tain­ing infor­ma­tion on the map­ping for each biosource.

Fur­ther details on the result file are avail­able here