Welcome to FragAssembler!
FragAssembler is open-sourced and knowledge-based cheminformatics software for elucidating the possible chemical structure of biotransformation products. By assembling fragment signatures, FragAssembler can propose the modified moieties on the structure of the parent compound during the biotransformation reaction, reducing the number of false-positive structure candidates during the identification of xenobiotic biotransformation products.
Please cite:
Chen, Y.-C.; Wu, H.-Y.; Wu, W.-S.; Hsu, J.-Y.; Chang, C.-W.; Lee, Y.-H.; Liao, P.-C., Identification of Xenobiotic Biotransformation Products Using Mass Spectrometry-Based Metabolomics Integrated with a Structural Elucidation Strategy by Assembling Fragment Signatures. Analytical Chemistry 2023, 95 (38), 14279-14287.