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Structure–reactivity modeling using mixture-based representation of chemical reactions

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dc.contributor.author Polishchuk P.
dc.contributor.author Madzhidov T.
dc.contributor.author Gimadiev T.
dc.contributor.author Bodrov A.
dc.contributor.author Nugmanov R.
dc.contributor.author Varnek A.
dc.date.accessioned 2018-04-05T07:09:25Z
dc.date.available 2018-04-05T07:09:25Z
dc.date.issued 2017
dc.identifier.issn 0920-654X
dc.identifier.uri http://dspace.kpfu.ru/xmlui/handle/net/129723
dc.description.abstract © 2017, Springer International Publishing AG. We describe a novel approach of reaction representation as a combination of two mixtures: a mixture of reactants and a mixture of products. In turn, each mixture can be encoded using an earlier reported approach involving simplex descriptors (SiRMS). The feature vector representing these two mixtures results from either concatenated product and reactant descriptors or the difference between descriptors of products and reactants. This reaction representation doesn’t need an explicit labeling of a reaction center. The rigorous “product-out” cross-validation (CV) strategy has been suggested. Unlike the naïve “reaction-out” CV approach based on a random selection of items, the proposed one provides with more realistic estimation of prediction accuracy for reactions resulting in novel products. The new methodology has been applied to model rate constants of E2 reactions. It has been demonstrated that the use of the fragment control domain applicability approach significantly increases prediction accuracy of the models. The models obtained with new “mixture” approach performed better than those required either explicit (Condensed Graph of Reaction) or implicit (reaction fingerprints) reaction center labeling.
dc.relation.ispartofseries Journal of Computer-Aided Molecular Design
dc.subject Chemical reactions
dc.subject Condensed graph of reaction
dc.subject Mixtures
dc.subject Rate constant prediction
dc.subject Reaction fingerprints
dc.subject Simplex representation of molecular structure
dc.title Structure–reactivity modeling using mixture-based representation of chemical reactions
dc.type Article
dc.relation.ispartofseries-issue 9
dc.relation.ispartofseries-volume 31
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 829
dc.source.id SCOPUS0920654X-2017-31-9-SID85026911204


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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