Curated Dataset of Association Constants Between a Cyclodextrin and a Guest for Machine Learning

DOI

Determining the association constant between a cyclodextrin and a guest molecule is an important task for various applications in various industrial and academical fields. However, such a task is time consuming, tedious and requires samples of both molecules. A significant number of association constants and relevant data is available from the literature. The availability of data makes the use of machine learning techniques to predict association constants possible. However, such data is mainly available from tables in articles or appendices. It is necessary to make them available in a computer friendly format and to curate them. Furthermore, the raw data need to be enriched with physicochemical information about each molecule and when such information does not allow to discriminate molecules, some additional data is needed. We present a dataset built from data gathered from the literature.

Identifier
DOI https://doi.org/10.57745/LWKGLU
Related Identifier https://doi.org/10.1016/j.cdc.2023.101022
Metadata Access https://entrepot.recherche.data.gouv.fr/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.57745/LWKGLU
Provenance
Creator Tahıl, Gokhan ORCID logo; Delorme, Fabien ORCID logo; Le Berre, Daniel ORCID logo; Monflier, Éric ORCID logo; Sayede, Adlane (ORCID: 0000-0001-9588-394X); Tilloy, Sébastien ORCID logo
Publisher Recherche Data Gouv
Contributor Sayede, Adlane; Université d'Artois; Entrepôt-Catalogue Recherche Data Gouv
Publication Year 2023
Funding Reference ANR ANR-20-THIA-0004
Rights etalab 2.0; info:eu-repo/semantics/openAccess; https://spdx.org/licenses/etalab-2.0.html
OpenAccess true
Contact Sayede, Adlane (Université d'Artois)
Representation
Resource Type Dataset
Version 1.0
Discipline Chemistry; Natural Sciences