Dataset Information

DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications.

ABSTRACT: The number of publications describing chemical structures has increased steadily over the last decades. However, the majority of published chemical information is currently not available in machine-readable form in public databases. It remains a challenge to automate the process of information extraction in a way that requires less manual intervention - especially the mining of chemical structure depictions. As an open-source platform that leverages recent advancements in deep learning, computer vision, and natural language processing, DECIMER.ai (Deep lEarning for Chemical IMagE Recognition) strives to automatically segment, classify, and translate chemical structure depictions from the printed literature. The segmentation and classification tools are the only openly available packages of their kind, and the optical chemical structure recognition (OCSR) core application yields outstanding performance on all benchmark datasets. The source code, the trained models and the datasets developed in this work have been published under permissive licences. An instance of the DECIMER web application is available at https://decimer.ai .

SUBMITTER: Rajan K

PROVIDER: S-EPMC10439916 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature

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Publications

DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications.

Rajan Kohulan K Brinkhaus Henning Otto HO Agea M Isabel MI Zielesny Achim A Steinbeck Christoph C

Nature communications 20230819 1

The number of publications describing chemical structures has increased steadily over the last decades. However, the majority of published chemical information is currently not available in machine-readable form in public databases. It remains a challenge to automate the process of information extraction in a way that requires less manual intervention - especially the mining of chemical structure depictions. As an open-source platform that leverages recent advancements in deep learning, computer ...[more]

PMID: 37598180

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Project description:MotivationApplication of chemical named entity recognition (CNER) algorithms allows retrieval of information from texts about chemical compound identifiers and creates associations with physical-chemical properties and biological activities. Scientific texts represent low-formalized sources of information. Most methods aimed at CNER are based on machine learning approaches, including conditional random fields and deep neural networks. In general, most machine learning approaches require either vector or sparse word representation of texts. Chemical named entities (CNEs) constitute only a small fraction of the whole text, and the datasets used for training are highly imbalanced.Methods and resultsWe propose a new method for extracting CNEs from texts based on the naïve Bayes classifier combined with specially developed filters. In contrast to the earlier developed CNER methods, our approach uses the representation of the data as a set of fragments of text (FoTs) with the subsequent preparati`on of a set of multi-n-grams (sequences from one to n symbols) for each FoT. Our approach may provide the recognition of novel CNEs. For CHEMDNER corpus, the values of the sensitivity (recall) was 0.95, precision was 0.74, specificity was 0.88, and balanced accuracy was 0.92 based on five-fold cross validation. We applied the developed algorithm to the extracted CNEs of potential Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) inhibitors. A set of CNEs corresponding to the chemical substances evaluated in the biochemical assays used for the discovery of Mpro inhibitors was retrieved. Manual analysis of the appropriate texts showed that CNEs of potential SARS-CoV-2 Mpro inhibitors were successfully identified by our method.ConclusionThe obtained results show that the proposed method can be used for filtering out words that are not related to CNEs; therefore, it can be successfully applied to the extraction of CNEs for the purposes of cheminformatics and medicinal chemistry.

Project description:BackgroundThere are presently hundreds of online databases hosting millions of chemical compounds and associated data. As a result of the number of cheminformatics software tools that can be used to produce the data, subtle differences between the various cheminformatics platforms, as well as the naivety of the software users, there are a myriad of issues that can exist with chemical structure representations online. In order to help facilitate validation and standardization of chemical structure datasets from various sources we have delivered a freely available internet-based platform to the community for the processing of chemical compound datasets.ResultsThe chemical validation and standardization platform (CVSP) both validates and standardizes chemical structure representations according to sets of systematic rules. The chemical validation algorithms detect issues with submitted molecular representations using pre-defined or user-defined dictionary-based molecular patterns that are chemically suspicious or potentially requiring manual review. Each identified issue is assigned one of three levels of severity - Information, Warning, and Error - in order to conveniently inform the user of the need to browse and review subsets of their data. The validation process includes validation of atoms and bonds (e.g., making aware of query atoms and bonds), valences, and stereo. The standard form of submission of collections of data, the SDF file, allows the user to map the data fields to predefined CVSP fields for the purpose of cross-validating associated SMILES and InChIs with the connection tables contained within the SDF file. This platform has been applied to the analysis of a large number of data sets prepared for deposition to our ChemSpider database and in preparation of data for the Open PHACTS project. In this work we review the results of the automated validation of the DrugBank dataset, a popular drug and drug target database utilized by the community, and ChEMBL 17 data set. CVSP web site is located at http://cvsp.chemspider.com/.ConclusionA platform for the validation and standardization of chemical structure representations of various formats has been developed and made available to the community to assist and encourage the processing of chemical structure files to produce more homogeneous compound representations for exchange and interchange between online databases. While the CVSP platform is designed with flexibility inherent to the rules that can be used for processing the data we have produced a recommended rule set based on our own experiences with the large data sets such as DrugBank, ChEMBL, and data sets from ChemSpider.

Project description:Text analysis can help to identify named entities (NEs) of small molecules, proteins, and genes. Such data are very important for the analysis of molecular mechanisms of disease progression and development of new strategies for the treatment of various diseases and pathological conditions. The texts of publications represent a primary source of information, which is especially important to collect the data of the highest quality due to the immediate obtaining information, in comparison with databases. In our study, we aimed at the development and testing of an approach to the named entity recognition in the abstracts of publications. More specifically, we have developed and tested an algorithm based on the conditional random fields, which provides recognition of NEs of (i) genes and proteins and (ii) chemicals. Careful selection of abstracts strictly related to the subject of interest leads to the possibility of extracting the NEs strongly associated with the subject. To test the applicability of our approach, we have applied it for the extraction of (i) potential HIV inhibitors and (ii) a set of proteins and genes potentially responsible for viremic control in HIV-positive patients. The computational experiments performed provide the estimations of evaluating the accuracy of recognition of chemical NEs and proteins (genes). The precision of the chemical NEs recognition is over 0.91; recall is 0.86, and the F1-score (harmonic mean of precision and recall) is 0.89; the precision of recognition of proteins and genes names is over 0.86; recall is 0.83; while F1-score is above 0.85. Evaluation of the algorithm on two case studies related to HIV treatment confirms our suggestion about the possibility of extracting the NEs strongly relevant to (i) HIV inhibitors and (ii) a group of patients i.e., the group of HIV-positive individuals with an ability to maintain an undetectable HIV-1 viral load overtime in the absence of antiretroviral therapy. Analysis of the results obtained provides insights into the function of proteins that can be responsible for viremic control. Our study demonstrated the applicability of the developed approach for the extraction of useful data on HIV treatment.

Dataset Information

DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications.

Publications

DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications.

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