Text Mining for Chemical Compounds

Exploring the chemical and biological space covered by patent and journal publications is crucial in early- stage medicinal chemistry activities. The analysis provides understanding of compound prior art, novelty checking, validation of biological assays, and identification of new starting points for chemical exploration. Extracting chemical and biological entities from patents and journals through manual extraction by expert curators can take substantial amount of time and resources. Text mining methods can help to ease this process. In this book, we addressed the lack of quality measurements for assessing the correctness of structural representation within and across chemical databases; lack of resources to build text-mining systems; lack of high performance systems to extract chemical compounds from journals and patents; and lack of automated systems to identify relevant compounds in patents. The consistency and ambiguity of chemical identifiers was analyzed within and between small- molecule databases in Chapter 2 and Chapter 3. In Chapter 4 and Chapter 7 we developed resources to enable the construction of chemical text-mining systems. In Chapter 5 and Chapter 6, we used community challenges (BioCreative V and BioCreative VI) and their corresponding resources to identify mentions of chemical compounds in journal abstracts and patents. In Chapter 7 we used our findings in previous chapters to extract chemical named entities from patent full text and to classify the relevancy of chemical compounds

Stress Testing BERT Anaphora Resolution Models for Reaction Extraction in Chemical Patents

The high volume of published chemical patents and the importance of a timely acquisition of their information gives rise to automating information extraction from chemical patents. Anaphora resolution is an important component of comprehensive information extraction, and is critical for extracting reactions. In chemical patents, there are five anaphoric relations of interest: co-reference, transformed, reaction associated, work up, and contained. Our goal is to investigate how the performance of anaphora resolution models for reaction texts in chemical patents differs in a noise-free and noisy environment and to what extent we can improve the robustness against noise of the model

Extraction of chemical-induced diseases using prior knowledge and textual information

We describe our approach to the chemical–disease relation (CDR) task in the BioCreative V challenge. The CDR task consists of two subtasks: automatic disease-named entity recognition and normalization (DNER), and extraction of chemical-induced diseases (CIDs) from Medline abstracts. For the DNER subtask, we used our concept recognition tool Peregrine, in combination with several optimization steps. For the CID subtask, our system, which we named RELigator, was trained on a rich feature set, comprising features derived from a graph database containing prior knowledge about chemicals and diseases, and linguistic and statistical features derived from the abstracts in the CDR training corpus. We describe the systems that were developed and present evaluation results for both subtasks on the CDR test set. For DNER, our Peregrine system reached an F-score of 0.757. For CID, the system achieved an F-score of 0.526, which ranked second among 18 participating teams. Several post-challenge modifications of the systems resulted in substantially improved F-scores (0.828 for DNER and 0.602 for CID). RELigator is available as a web service at http://biosemantics.org/index.php/software/religator

Consistency of systematic chemical identifiers within and between small-molecule databases

Background: Correctness of structures and associated metadata within public and commercial chemical databases greatly impacts drug discovery research activities such as quantitative structure-property relationships modelling and compound novelty checking. MOL files, SMILES notations, IUPAC names, and InChI strings are ubiquitous file formats and systematic identifiers for chemical structures. While interchangeable for many cheminformatics purposes there have been no studies on the inconsistency of these structure identifiers due to various approaches for data integration, including the use of different software and different rules for structure standardisation. We have investigated the consistency of systematic identifiers of small molecules within and between some of the commonly used chemical resources, with and without structure standardisation. Results: The consistency between systematic chemical identifiers and their corresponding MOL representation varies greatly between data sources (37.2%-98.5%). We observed the lowest overall consistency for MOL-IUPAC names. Disregarding stereochemistry increases the consistency (84.8% to 99.9%). A wide variation in consistency also exists between MOL representations of compounds linked via cross-references (25.8% to 93.7%). Removing stereochemistry improved the consistency (47.6% to 95.6%). Conclusions: We have shown that considerable inconsistency exists in structural representation and systematic chemical identifiers within and between databases. This can have a great influence especially when merging data and if systematic identifiers are used as a key index for structure integration or cross-querying several databases. Regenerating systematic identifiers starting from their MOL representation and applying well-defined and documented chemistry standardisation rules to all compounds prior to creating them can dramatically increase internal consistency

A multilingual gold-standard corpus for biomedical concept recognition: the Mantra GSC

Objective To create a multilingual gold-standard corpus for biomedical concept recognition. Materials and methods We selected text units from different parallel corpora (Medline abstract titles, drug labels, biomedical patent claims) in English, French, German, Spanish, and Dutch. Three annotators per language independently annotated the biomedical concepts, based on a subset of the Unified Medical Language System and covering a wide range of semantic groups. To reduce the annotation workload, automatically generated preannotations were provided. Individual annotations were automatically harmonized and then adjudicated, and cross-language consistency checks were carried out to arrive at the final annotations. Results The number of final annotations was 5530. Inter-annotator agreement scores indicate good agreement (median F-score 0.79), and are similar to those between individual annotators and the gold standard. The automatically generated harmonized annotation set for each language performed equally well as the best annotator for that language. Discussion The use of automatic preannotations, harmonized annotations, and parallel corpora helped to keep the manual annotation efforts manageable. The inter-annotator agreement scores provide a reference standard for gauging the performance of automatic annotation techniques. Conclusion To our knowledge, this is the first gold-standard corpus for biomedical concept recognition in languages other than English. Other distinguishing features are the wide variety of semantic groups that are being covered, and the diversity of text genres that were annotate

Erasmus MC at CLEF eHealth 2016: Concept recognition and coding in French texts

We participated in task 2 of the CLEF eHealth 2016 chal-lenge. Two subtasks were addressed: entity recognition and normalization in a corpus of French drug labels and Medline titles, and ICD-10 coding of French death certificates. For both subtasks we used a dictionary-based approach. For entity recognition and normalization, we used Peregrine, our open-source indexing engine, with a dictionary based on French terms in the Unified Medical Language System (UMLS) supplemented with English UMLS terms that were translated into French with automatic translators. For ICD-10 coding, we used the Solr text tagger, together with one of two ICD-10 terminologies derived from the task training ma-terial. To reduce the number of false-positive detections, we implemented several post-processing steps. On the challenge test set, our best system obtained F-scores of 0.702 and 0.651 fo

Extraction of chemical-induced diseases using prior knowledge and textual information

We describe our approach to the chemical-disease relation (CDR) task in the BioCreative V challenge. The CDR task consists of two subtasks: Automatic disease-named entity recognition and normalization (DNER), and extraction of chemical-induced diseases (CIDs) from Medline abstracts. For the DNER subtask, we used our concept recognition tool Peregrine, in combination with several optimization steps. For the CID subtask, our system, which we named RELigator, was trained on a rich feature set, comprising features derived from a graph database containing prior knowledge about chemicals and diseases, and linguistic and statistical features derived from the abstracts in the CDR training corpus. We describe the systems that were developed and present evaluation results for both subtasks on the CDR test set. For DNER, our Peregrine system reached an F-score of 0.757. For CID, the system achieved an F-score of 0.526, which ranked second among 18 participating teams. Several post-challenge modifications of the systems resulted in substantially improved F-scores (0.828 for DNER and 0.602 for CID)

Sustainable Economic Growth under Declining Population

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The biomedical abbreviation recognition and resolution (BARR) track: Benchmarking, evaluation and importance of abbreviation recognition systems applied to Spanish biomedical abstracts

Healthcare professionals are generating a substantial volume of clinical data in narrative form. As healthcare providers are confronted with serious time constraints, they frequently use telegraphic phrases, domain-specific abbreviations and shorthand notes. Efficient clinical text processing tools need to cope with the recognition and resolution of abbreviations, a task that has been extensively studied for English documents. Despite the outstanding number of clinical documents written worldwide in Spanish, only a marginal amount of studies has been published on this subject. In clinical texts, as opposed to the medical literature, abbreviations are generally used without their definitions or expanded forms. The aim of the first Biomedical Abbreviation Recognition and Resolution (BARR) track, posed at the IberEval 2017 evaluation campaign, was to assess and promote the development of systems for generating a sense inventory of medical abbreviations. The BARR track required the detection of mentions of abbreviations or short forms and their corresponding long forms or definitions from Spanish medical abstracts. For this track, the organizers provided the BARR medical document collection, the BARR corpus of manually annotated abstracts labelled by domain experts and the BARR-Markyt evaluation platform. A total of 7 teams submitted 25 runs for the two BARR subtasks: (a) the identification of mentions of abbreviations and their definitions and (b) the correct detection of short form-long form pairs. Here we describe the BARR track setting, the obtained results and the methodologies used by participating systems. The BARR task summary, corpus, resources and evaluation tool for testing systems beyond this campaign are available at: http://temu.inab.org .We acknowledge the Encomienda MINETAD-CNIO/OTG Sanidad Plan TL and Open-Minted (654021) H2020 project for funding.Postprint (published version