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Flexible heuristic algorithm for automatic molecule fragmentation : application to the UNIFAC group contribution model
Citation Link: https://doi.org/10.15480/882.2403
Publikationstyp
Journal Article
Date Issued
2019-08-20
Sprache
English
Author(s)
Institut
TORE-DOI
TORE-URI
Journal
Volume
11
Issue
1
Article Number
57
Citation
Journal of Cheminformatics 1 (11): Art.-Nr. 57 (2019)
Publisher DOI
Scopus ID
Publisher
BioMed Central
A priori calculation of thermophysical properties and predictive thermodynamic models can be very helpful for developing new industrial processes. Group contribution methods link the target property to contributions based on chemical groups or other molecular subunits of a given molecule. However, the fragmentation of the molecule into its subunits is usually done manually impeding the fast testing and development of new group contribution methods based on large databases of molecules. The aim of this work is to develop strategies to overcome the challenges that arise when attempting to fragment molecules automatically while keeping the definition of the groups as simple as possible. Furthermore, these strategies are implemented in two fragmentation algorithms. The first algorithm finds only one solution while the second algorithm finds all possible fragmentations. Both algorithms are tested to fragment a database of 20,000+ molecules for use with the group contribution model Universal Quasichemical Functional Group Activity Coefficients (UNIFAC). Comparison of the results with a reference database shows that both algorithms are capable of successfully fragmenting all the molecules automatically. Furthermore, when applying them on a larger database it is shown, that the newly developed algorithms are capable of fragmenting structures previously thought not possible to fragment.
Subjects
Molecule fragmentation
Cheminformatics
RDKit
Property prediction
Group contribution method
UNIFAC
Incrementation
DDC Class
510: Mathematik
540: Chemie
More Funding Information
Deutsche Forschungsgemeinschaft (DFG)
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