Simplified Molecular Input Line Entry System: Difference between revisions

Revision as of 03:56, 7 January 2021

Revision as of 08:00, 15 January 2021

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==SMILES definition as strings of a context-free language==

From the view point of a formal language theory, SMILES is a word. A SMILES is parsable with a context-free parser. The use of this representation has been in the prediction of biochemical properties (incl. toxicity and biodegradability) based on the main principle of chemoinformatics that similar molecules have similar properties. The predictive models implemented a syntactic pattern recognition approach (which involved defining a molecular distance) <ref>Sidorova, J. Anisimova M, 'NLP-inspired pattern recognition in chemical application', Pattern Recognition Letters, 45 (2014) 11-16.</ref> as well as a more robust scheme based on statistical pattern recognition .<ref>Sidorova, J, Garcia, J, 'Bridging from syntactic to statistical methods: Classification with automatically segmented features from sequences', Pattern Recognition, 48 (11), 3749-3756</ref>.

== Description ==

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== References ==

{{Reflist|33em}}

{{Molecular visualization}}