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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15110%2F17%3A73585002" target="_blank" >RIV/61989592:15110/17:73585002 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/article/10.1007%2Fs00018-017-2574-1" target="_blank" >https://link.springer.com/article/10.1007%2Fs00018-017-2574-1</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s10822-017-0044-3" target="_blank" >10.1007/s10822-017-0044-3</a>

Result language
angličtina
Original language name
Structure–reactivity modeling using mixture-based representation of chemical reactions
Original language description
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 na < ve "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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10608 - Biochemistry and molecular biology

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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