In silico discovery of novel fructose scavengers for the treatment of fructose malabsorption

The identification of pre-existing phenylboronic acid compounds and design of novel analogues to identify non-systemic fructose selective scavengers for the treatment of fructose malabsorption. A combination of novel, cheminformatics based approaches, as well as computational chemistry based approaches were used. Data contains the raw list of compounds used in the study (in SMILES format) the scoring of said compounds using a novel anti-drug scoring metric, and the code used to automate the creation of necessary intermediate compounds and generation of gaussian files.

Dataset

Experimentation Documents and Records

Cleaning and re-organising to ensure alignment with thesis