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  ZeroPM Webinar: Are there really 6 million PFAS in PubChem?Schymanski, Emma  ; Presentation (2023, March 22) ZeroPM Webinar: \textlessstrong\textgreater\textlessem\textgreaterAre there really 6 million PFAS in PubChem?\textless/em\textgreater\textless/strong\textgreater The increasing concerns about poly and ... [more ▼] ZeroPM Webinar: \textlessstrong\textgreater\textlessem\textgreaterAre there really 6 million PFAS in PubChem?\textless/em\textgreater\textless/strong\textgreater The increasing concerns about poly and perfluoroalkyl substances (PFAS) and calls for action upon them as a class has spurred intense debates on how to define and enumerate the “PFAS Chemical Space”. There are now \>50 PFAS lists openly available, including the OECD PFAS list of \textasciitilde4700 PFAS (ENV/JM/MONO(2018)7) and the US EPA PFASMASTER list of \>12000 PFAS. However, searching the large open chemical collection PubChem (114 million chemicals, Feb. 2023) reveals that \textlessstrong\textgreater\textlessem\textgreater\>6 million entries\textless/em\textgreater\textless/strong\textgreater match the latest OECD PFAS definition where PFAS “contains at least one alkyl CF$_\textrm2$ group” (ENV/CBC/MONO(2021)25). This webinar will introduce listeners to the new classification browser in PubChem designed to help navigate these incredible numbers, the “PFAS and Fluorinated Compounds in PubChem Tree” (“PubChem PFAS Tree” for short). The current version contains six main sections: OECD PFAS definition (\>6 million PFAS), organofluorine compounds (\>19 million compounds), other diverse fluorinated compounds, OECD PFAS by chemistry (\>7 million PFAS including salts and mixtures), several PFAS collections (from CompTox, NORMAN-SLE, NIST, OntoChem and PubChem) and finally regulatory collections. We will walk listeners through the PubChem PFAS Tree and the many features it offers to help users explore the PFAS space in PubChem and look forward to lively discussions with the audience afterwards. [less ▲] Detailed reference viewed: 91 (2 UL)Empowering Large Chemical Knowledge Bases for Exposomics: PubChemLite Meets MetFragSchymanski, Emma ; Kondic, Todor ; et alE-print/Working paper (2020) Detailed reference viewed: 105 (0 UL)Digital Detective Work: Connecting Cheminformatics, Mass Spectrometry and our Environment (analytica Conference)Schymanski, Emma ; Scientific Conference (2020, October 20) Detailed reference viewed: 49 (1 UL)Virtual Podium Keynote: Compound Identification and Exposomics: DIY Databases?Schymanski, Emma ; ; et alPresentation (2020, April 10) In light of recent events, many of us have been impacted by the cancellation of conferences and meetings. We are not only losing the opportunity to present our research, but a chance to connect with our ... [more ▼] In light of recent events, many of us have been impacted by the cancellation of conferences and meetings. We are not only losing the opportunity to present our research, but a chance to connect with our community. Virtual Podium is a platform and opportunity to present and learn about compelling scientific research. Our third session will be focused on Compound Identification. Our keynote speaker this week will be Emma Schymanski who is the PI of Environmental Cheminformatics at the University of Luxembourg. Session 3: Compound Identification Friday, April 10, 2020 at 12:00-1:00PM PDT (3:00-4:00PM EDT) Session 3 - Compound Identification: https://www.eventbrite.com/e/101426613732 [less ▲] Detailed reference viewed: 77 (5 UL)PubChemLite for Exposomics; Schymanski, Emma ; Kondic, Todor et alComputer development (2020) Detailed reference viewed: 87 (3 UL) Disease Ontology 2015 update: an expanded and updated database of human diseases for linking biomedical knowledge through disease data.; ; et al in Nucleic Acids Research (2015), 43(Database issue), 1071-8 The current version of the Human Disease Ontology (DO) (http://www.disease-ontology.org) database expands the utility of the ontology for the examination and comparison of genetic variation, phenotype ... [more ▼] The current version of the Human Disease Ontology (DO) (http://www.disease-ontology.org) database expands the utility of the ontology for the examination and comparison of genetic variation, phenotype, protein, drug and epitope data through the lens of human disease. DO is a biomedical resource of standardized common and rare disease concepts with stable identifiers organized by disease etiology. The content of DO has had 192 revisions since 2012, including the addition of 760 terms. Thirty-two percent of all terms now include definitions. DO has expanded the number and diversity of research communities and community members by 50+ during the past two years. These community members actively submit term requests, coordinate biomedical resource disease representation and provide expert curation guidance. Since the DO 2012 NAR paper, there have been hundreds of term requests and a steady increase in the number of DO listserv members, twitter followers and DO website usage. DO is moving to a multi-editor model utilizing Protege to curate DO in web ontology language. This will enable closer collaboration with the Human Phenotype Ontology, EBI's Ontology Working Group, Mouse Genome Informatics and the Monarch Initiative among others, and enhance DO's current asserted view and multiple inferred views through reasoning. [less ▲] Detailed reference viewed: 421 (4 UL) |
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