iFragMent assigns chemical compounds to biological pathways using a profile-based approach described in:

Lopez-IbaƱez, J., Pazos, F. & Chagoyen, M. Predicting biological pathways of chemical compounds with a profile-inspired approach. BMC Bioinformatics 22, 320 (2021) [link]

For a given input structure, iFragMent reports a list of assigned pathways in the selected database and their associated scores (z-score and p-value). A graphical representation of the molecule highlighting the fragments (substructures) contributing most to the assignments is also generated.

Structure Input

Paste a list of SMILES in the text area (preceded by an ID and a space as in the example below), or load a file in any of the supported formats. You can use a conversion utility such as Openbabel for converting from other formats.
You can also draw your own structure using JSME.

Chemical Profile Selection

Select the profile database to search against:

KEGG pathways