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Updated: Apr 15, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
Improving chemical entity recognition through h-index based semantic similarity
Andre Lamurias1, João D Ferreira1, Francisco M Couto1
1LaSIGE, Departamento de Informática, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal.
Background:
Our approach to the BioCreative IV challenge of recognition and classification of drug names (CHEMDNER task) aimed at achieving high levels of precision by applying semantic similarity validation techniques to Chemical Entities of Biological Interest (ChEBI) mappings. Our assumption is that the chemical entities mentioned in the same fragment of text should share some semantic relation. This validation method was further improved by adapting the semantic similarity measure to take into account the h-index of each ancestor. We applied this method in two measures, simUI and simGIC, and validated the results obtained for the competition, comparing each adapted measure to its original version.
Results:
For the competition, we trained a Random Forest classifier that uses various scores provided by our system, including semantic similarity, which improved the F-measure obtained with the Conditional Random Fields classifiers by 4.6%. Using a notion of concept relevance based on the h-index measure, we were able to enhance our validation process so that for a fixed recall, we increased precision by excluding from the results a higher amount of false positives. We plotted precision and recall values for a range of validation thresholds using different similarity measures, obtaining higher precision values for the same recall with the measures based on the h-index.
Conclusions:
The semantic similarity measure we introduced was more efficient at validating text mining results from machine learning classifiers than other measures. We improved the results we obtained for the CHEMDNER task by maintaining high precision values while improving the recall and F-measure.
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