1. Formalization, Annotation and Analysis of Diverse Drug and Probe Screening Assay Datasets Using the BioAssay Ontology (BAO)
- Author
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Ahsan Mir, Uma D. Vempati, Saminda Abeyruwan, Kunie Sakurai, Stephan C. Schürer, Caty Chung, Magdalena J. Przydzial, Vance Lemmon, and Ubbo Visser
- Subjects
Databases, Factual ,Computer science ,Drug Evaluation, Preclinical ,lcsh:Medicine ,Ontology (information science) ,computer.software_genre ,Bioinformatics ,01 natural sciences ,Biochemistry ,Drug Discovery ,Bioassay ,Semantic integration ,lcsh:Science ,0303 health sciences ,Multidisciplinary ,Drug discovery ,Organic Compounds ,Small molecule ,Chemistry ,Drug development ,Medicine ,PubChem ,Data integration ,Research Article ,Biotechnology ,Test Evaluation ,Drugs and Devices ,Drug Research and Development ,High-throughput screening ,Chemical biology ,03 medical and health sciences ,Diagnostic Medicine ,High-Throughput Screening Assays ,Chemical Biology ,Ontology and Logics ,Biology ,030304 developmental biology ,Information retrieval ,lcsh:R ,Organic Chemistry ,Computational Biology ,0104 chemical sciences ,Metadata ,010404 medicinal & biomolecular chemistry ,Small Molecules ,Computer Science ,Domain knowledge ,lcsh:Q ,computer - Abstract
Huge amounts of high-throughput screening (HTS) data for probe and drug development projects are being generated in the pharmaceutical industry and more recently in the public sector. The resulting experimental datasets are increasingly being disseminated via publically accessible repositories. However, existing repositories lack sufficient metadata to describe the experiments and are often difficult to navigate by non-experts. The lack of standardized descriptions and semantics of biological assays and screening results hinder targeted data retrieval, integration, aggregation, and analyses across different HTS datasets, for example to infer mechanisms of action of small molecule perturbagens. To address these limitations, we created the BioAssay Ontology (BAO). BAO has been developed with a focus on data integration and analysis enabling the classification of assays and screening results by concepts that relate to format, assay design, technology, target, and endpoint. Previously, we reported on the higher-level design of BAO and on the semantic querying capabilities offered by the ontology-indexed triple store of HTS data. Here, we report on our detailed design, annotation pipeline, substantially enlarged annotation knowledgebase, and analysis results. We used BAO to annotate assays from the largest public HTS data repository, PubChem, and demonstrate its utility to categorize and analyze diverse HTS results from numerous experiments. BAO is publically available from the NCBO BioPortal at http://bioportal.bioontology.org/ontologies/1533. BAO provides controlled terminology and uniform scope to report probe and drug discovery screening assays and results. BAO leverages description logic to formalize the domain knowledge and facilitate the semantic integration with diverse other resources. As a consequence, BAO offers the potential to infer new knowledge from a corpus of assay results, for example molecular mechanisms of action of perturbagens.
- Published
- 2012