Benardout, Miles (2024) In silico discovery of novel fructose scavengers for the treatment of fructose malabsorption. [Data Collection]

Lay Summary

The dentification 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.

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Item Type:	Data Collection
Creators:	Benardout, Miles
Faculty, School or Research Centre:	Faculty of Science, Engineering and Computing > School of Life Sciences, Pharmacy and Chemistry
Date Deposited:	09 Oct 2024 13:54
Type of Data:	Dataset
Data collection method:	Experimentation Documents and Records
Data processing and preparation activities:	Cleaning and re-organising to ensure alignment with thesis
Publisher:	Kingston University
Statement on legal, ethical and access issues:	Not required
Copyright Holders:	Kingston University
Collection period:	From To 2023 2023
Retention date:	9 October 2034
URI:	https://researchdata.kingston.ac.uk/id/eprint/222

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