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Data INRAE
Dataset . 2023
Data sources: B2FIND
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Curated Dataset of Association Constants Between a Cyclodextrin and a Guest for Machine Learning

Authors: Tahıl, Gokhan; Delorme, Fabien; Le Berre, Daniel; Monflier, Éric; Sayede, Adlane; Tilloy, Sébastien;

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

Abstract

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.

Keywords

Chemistry, Machine learning, Cyclodextrin, Association constant, Natural Sciences

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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