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- Source :
- PLOS ONE.
-
Abstract
- This paper focuses on determining the structural similarity of two molecules, i.e., the similarity of the interconnection of all the elementary cycles in the corresponding molecular graphs. In this paper, we propose and analyze an algorithmic approach based on the resolution of the Maximum Common Edge Subgraph (MCES) problem with graphs representing the interaction of cycles molecules. Using the ChEBI database, we compare the effectiveness of this approach in terms of structural similarity and computation time with two calculations of similarity of molecular graphs, one based on the MCES, the other on the use of different fingerprints (Daylight, ECFP4, ECFP6, FCFP4, FCFP6) to measure Tanimoto coefficient. We also analyze the obtained structural similarity results for a selected subset of molecules.
- Subjects :
- 0303 health sciences
Multidisciplinary
Theoretical computer science
Structural similarity
Computer science
Computation
01 natural sciences
Tanimoto coefficient
Measure (mathematics)
Graph
010101 applied mathematics
03 medical and health sciences
Similarity (network science)
Molecule
0101 mathematics
030304 developmental biology
Resolution (algebra)
Subjects
Details
- ISSN :
- 19326203
- Database :
- OpenAIRE
- Journal :
- PLOS ONE
- Accession number :
- edsair.doi...........463302b31f3fc4187417a840e9626cef