Automated recognition of functional compound-protein relationships in literature

Kersten Döring, Ammar Qaseem, Michael Becer, Jianyu Li, Pankaj Mishra, Mingjie Gao, Pascal Kirchner, Florian Sauter, Kiran K. Telukunta, Aurélien F. A. Moumbock, Philippe Thomas, Stefan Günther

In: PLOS ONE 15 3 Seiten 1-14 Public Library of Science 3/2020.


Motivation Much effort has been invested in the identification of protein-protein interactions using text mining and machine learning methods. The extraction of functional relationships between chemical compounds and proteins from literature has received much less attention, and no ready-to-use open-source software is so far available for this task. Method We created a new benchmark dataset of 2,613 sentences from abstracts containing annotations of proteins, small molecules, and their relationships. Two kernel methods were applied to classify these relationships as functional or non-functional, named shallow linguistic and all-paths graph kernel. Furthermore, the benefit of interaction verbs in sentences was evaluated. Results The cross-validation of the all-paths graph kernel (AUC value: 84.6%, F1 score: 79.0%) shows slightly better results than the shallow linguistic kernel (AUC value: 82.5%, F1 score: 77.2%) on our benchmark dataset. Both models achieve state-of-the-art performance in the research area of relation extraction. Furthermore, the combination of shallow linguistic and all-paths graph kernel could further increase the overall performance slightly. We used each of the two kernels to identify functional relationships in all PubMed abstracts (29 million) and provide the results, including recorded processing time. Availability The software for the tested kernels, the benchmark, the processed 29 million PubMed abstracts, all evaluation scripts, as well as the scripts for processing the complete PubMed database are freely available at

Weitere Links

journal.pone.0220925.pdf (pdf, 1 MB)

Deutsches Forschungszentrum für Künstliche Intelligenz
German Research Center for Artificial Intelligence