Ítem
Solo Metadatos

Similarity in Chemical Reaction Networks: Categories, Concepts and Closures

Mostrar el registro sencillo de la publicación
dc.creatorBernal A.spa
dc.creatorLlanos E.spa
dc.creatorLeal W.spa
dc.creatorRestrepo G.spa
dc.date.accessioned2020-05-26T00:06:03Z
dc.date.available2020-05-26T00:06:03Z
dc.date.created2015spa
dc.description.abstractSimilarity studies are important for chemistry and their applications range from the periodic table to the screening of large databases in the searching for new drugs. In this later case, it is assumed that similarity in molecular structure is related to similarity in reactivity. However, we state that structural formulas can be regarded as abstract representations emerging from the analysis of large amounts of data upon chemical reactivity. Hence, chemical formulas such as organic functions are not direct pictures of the atomic constitution of matter, but signs used to represent similarity in the reactivity of a class of substances. Therefore, reactivity, rather than molecular structure, becomes the fundamental feature of chemical substances. As reactivity is important, chemical identity is given by the relations substances establish with each other, giving place to a network of chemical reactions. We explore similarity in the network rather than in molecular structure. By characterising each substance in terms of the related ones, we show how Category Theory helps in this description. Afterwards, we study the similarity among substances using topological spaces, which leads us to concepts such as closure and neighbourhood, which formalise the intuition of things lying somewhere near around. The second focus of the chapter is the exploration of the potential of closure operators, and of topological closures in particular, as more general descriptors of chemical similarity. As we introduce the formalism, we develop a worked example, concerning the analysis of similarity among chemical elements regarding their ability to combine into binary compounds. The results show that several of the trends of chemical elements are found through the current approach. © 2015 Bentham Science Publishers Ltd Published by Elsevier Inc. All rights reserved.eng
dc.format.mimetypeapplication/pdf
dc.identifier.doihttps://doi.org/10.1016/B978-1-68108-053-6.50002-8
dc.identifier.urihttps://repository.urosario.edu.co/handle/10336/23852
dc.language.isoengspa
dc.publisherElsevier Inc.spa
dc.relation.citationEndPage54
dc.relation.citationStartPage24
dc.relation.citationTitleAdvances in Mathematical Chemistry and Applications
dc.relation.citationVolumeVol. 2
dc.relation.ispartofAdvances in Mathematical Chemistry and Applications, Vol.2,(2015); pp. 24-54spa
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84966930053&doi=10.1016%2fB978-1-68108-053-6.50002-8&partnerID=40&md5=e901fb514d64eb38c9e5e1b1b23f7ebcspa
dc.rights.accesRightsinfo:eu-repo/semantics/openAccess
dc.rights.accesoAbierto (Texto Completo)spa
dc.source.instnameinstname:Universidad del Rosariospa
dc.source.reponamereponame:Repositorio Institucional EdocURspa
dc.subject.keywordChemical elementsspa
dc.subject.keywordChemical reactionsspa
dc.subject.keywordCircuit theoryspa
dc.subject.keywordDirected graphsspa
dc.subject.keywordFormal concept analysisspa
dc.subject.keywordGraph theoryspa
dc.subject.keywordMolecular structurespa
dc.subject.keywordTopologyspa
dc.subject.keywordBinary compoundsspa
dc.subject.keywordCategory theoryspa
dc.subject.keywordChemical classificationspa
dc.subject.keywordChemical networksspa
dc.subject.keywordClosurespa
dc.subject.keywordClosure operatorsspa
dc.subject.keywordDirected hypergraphsspa
dc.subject.keywordOrder theoryspa
dc.subject.keywordPeriodic tablespa
dc.subject.keywordReaction networkspa
dc.subject.keywordSimilarityspa
dc.subject.keywordChemical analysisspa
dc.subject.keywordBinary compoundsspa
dc.subject.keywordCategory theoryspa
dc.subject.keywordChemical classificationspa
dc.subject.keywordChemical networksspa
dc.subject.keywordClosurespa
dc.subject.keywordClosure operatorsspa
dc.subject.keywordDirected hypergraphsspa
dc.subject.keywordFormal concept analysisspa
dc.subject.keywordGraph theoryspa
dc.subject.keywordNetwork theoryspa
dc.subject.keywordOrder theoryspa
dc.subject.keywordPeriodic tablespa
dc.subject.keywordReaction networksspa
dc.subject.keywordSimilarityspa
dc.subject.keywordTopologyspa
dc.titleSimilarity in Chemical Reaction Networks: Categories, Concepts and Closuresspa
dc.typebookParteng
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersion
dc.type.spaParte de librospa
Archivos
Colecciones
Artículos