A database framework for rapid screening of structure-function relationships in PFAS chemistry

Abstract This paper describes a database framework that enables one to rapidly explore systematics in structure-function relationships associated with new and emerging PFAS chemistries. The data framework maps high dimensional information associated with the SMILES approach of encoding molecular str...

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Autores principales:	An Su, Krishna Rajan
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/6c46512c9dc047eeba81432d7e307a01
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spelling	oai:doaj.org-article:6c46512c9dc047eeba81432d7e307a012021-12-02T13:50:42ZA database framework for rapid screening of structure-function relationships in PFAS chemistry10.1038/s41597-021-00798-x2052-4463https://doaj.org/article/6c46512c9dc047eeba81432d7e307a012021-01-01T00:00:00Zhttps://doi.org/10.1038/s41597-021-00798-xhttps://doaj.org/toc/2052-4463Abstract This paper describes a database framework that enables one to rapidly explore systematics in structure-function relationships associated with new and emerging PFAS chemistries. The data framework maps high dimensional information associated with the SMILES approach of encoding molecular structure with functionality data including bioactivity and physicochemical property. This ‘PFAS-Map’ is a 3-dimensional unsupervised visualization tool that can automatically classify new PFAS chemistries based on current PFAS classification criteria. We provide examples on how the PFAS-Map can be utilized, including the prediction and estimation of yet unmeasured fundamental physical properties of PFAS chemistries, uncovering hierarchical characteristics in existing classification schemes, and the fusion of data from diverse sources.An SuKrishna RajanNature PortfolioarticleScienceQENScientific Data, Vol 8, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q An Su Krishna Rajan A database framework for rapid screening of structure-function relationships in PFAS chemistry
description	Abstract This paper describes a database framework that enables one to rapidly explore systematics in structure-function relationships associated with new and emerging PFAS chemistries. The data framework maps high dimensional information associated with the SMILES approach of encoding molecular structure with functionality data including bioactivity and physicochemical property. This ‘PFAS-Map’ is a 3-dimensional unsupervised visualization tool that can automatically classify new PFAS chemistries based on current PFAS classification criteria. We provide examples on how the PFAS-Map can be utilized, including the prediction and estimation of yet unmeasured fundamental physical properties of PFAS chemistries, uncovering hierarchical characteristics in existing classification schemes, and the fusion of data from diverse sources.
format	article
author	An Su Krishna Rajan
author_facet	An Su Krishna Rajan
author_sort	An Su
title	A database framework for rapid screening of structure-function relationships in PFAS chemistry
title_short	A database framework for rapid screening of structure-function relationships in PFAS chemistry
title_full	A database framework for rapid screening of structure-function relationships in PFAS chemistry
title_fullStr	A database framework for rapid screening of structure-function relationships in PFAS chemistry
title_full_unstemmed	A database framework for rapid screening of structure-function relationships in PFAS chemistry
title_sort	database framework for rapid screening of structure-function relationships in pfas chemistry
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/6c46512c9dc047eeba81432d7e307a01
work_keys_str_mv	AT ansu adatabaseframeworkforrapidscreeningofstructurefunctionrelationshipsinpfaschemistry AT krishnarajan adatabaseframeworkforrapidscreeningofstructurefunctionrelationshipsinpfaschemistry AT ansu databaseframeworkforrapidscreeningofstructurefunctionrelationshipsinpfaschemistry AT krishnarajan databaseframeworkforrapidscreeningofstructurefunctionrelationshipsinpfaschemistry
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A database framework for rapid screening of structure-function relationships in PFAS chemistry

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