Rényi’s divergence as a chemical similarity criterion

In this work, a new version of Rényi’s divergence is presented. The expression obtained is used as a tool to identify molecules that could share some chemical or structural properties, and a data basis set of 1641 molecules is used in this study. Our results suggest that this new form of Rényi diver...

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Detalles Bibliográficos
Autor principal: Flores-Gallegos, N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8607974/
https://www.ncbi.nlm.nih.gov/pubmed/34840396
http://dx.doi.org/10.1007/s10910-021-01307-6
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author Flores-Gallegos, N.
author_facet Flores-Gallegos, N.
author_sort Flores-Gallegos, N.
collection PubMed
description In this work, a new version of Rényi’s divergence is presented. The expression obtained is used as a tool to identify molecules that could share some chemical or structural properties, and a data basis set of 1641 molecules is used in this study. Our results suggest that this new form of Rényi divergence could be a useful tool that will eventually permit complementary studies in which the main goal is to obtain molecules with similar properties.
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spelling pubmed-86079742021-11-23 Rényi’s divergence as a chemical similarity criterion Flores-Gallegos, N. J Math Chem Original Paper In this work, a new version of Rényi’s divergence is presented. The expression obtained is used as a tool to identify molecules that could share some chemical or structural properties, and a data basis set of 1641 molecules is used in this study. Our results suggest that this new form of Rényi divergence could be a useful tool that will eventually permit complementary studies in which the main goal is to obtain molecules with similar properties. Springer International Publishing 2021-11-22 2022 /pmc/articles/PMC8607974/ /pubmed/34840396 http://dx.doi.org/10.1007/s10910-021-01307-6 Text en © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2021 This article is made available via the PMC Open Access Subset for unrestricted research re-use and secondary analysis in any form or by any means with acknowledgement of the original source. These permissions are granted for the duration of the World Health Organization (WHO) declaration of COVID-19 as a global pandemic.
spellingShingle Original Paper
Flores-Gallegos, N.
Rényi’s divergence as a chemical similarity criterion
title Rényi’s divergence as a chemical similarity criterion
title_full Rényi’s divergence as a chemical similarity criterion
title_fullStr Rényi’s divergence as a chemical similarity criterion
title_full_unstemmed Rényi’s divergence as a chemical similarity criterion
title_short Rényi’s divergence as a chemical similarity criterion
title_sort rényi’s divergence as a chemical similarity criterion
topic Original Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8607974/
https://www.ncbi.nlm.nih.gov/pubmed/34840396
http://dx.doi.org/10.1007/s10910-021-01307-6
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