Simplified Molecular Input Line Entry System: Difference between revisions

Revision as of 19:34, 13 December 2022

Revision as of 04:32, 29 January 2023

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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>{{cite journal | vauthors = Sidorova J, Anisimova M | title = NLP-inspired structural pattern recognition in chemical application. | journal = Pattern Recognition Letters. | date = August 2014 | volume = 45 | pages = 11–16 | doi = 10.1016/j.patrec.2014.02.012 | bibcode = 2014PaReL..45...11S }}</ref> as well as a more robust scheme based on statistical pattern recognition.<ref>{{cite journal | vauthors = Sidorova J, Garcia J | title = Bridging from syntactic to statistical methods: Classification with automatically segmented features from sequences. | journal = Pattern Recognition | date = November 2015 | volume = 48 | issue = 11 | pages = 3749–3756 | doi = 10.1016/j.patcog.2015.05.001 | bibcode = 2015PatRe..48.3749S | hdl = 10016/33552 | hdl-access = free }}</ref>

== Description ==