ToXchange Introduction to Open-Access Computational Toxicology Tools
SOT Virtual CE Course: AM04
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Chair(s): Agnes Karmaus, Integrated Laboratory Systems, Inc.; and Nicole Kleinstreuer, NIEHS/NICEATM.
Primary Endorser:
In Vitro and Alternative Methods Specialty Section
Other Endorser(s):
Mechanisms Specialty Section; Regulatory and Safety Evaluation Specialty Section
Computational toxicology is rapidly accelerating our ability to develop methods for predicting chemical properties and chemical-mediated effects, both in the environmental chemical space and in the area of drug development. With frequently updated tools and approaches, overwhelming feedback suggests that more training is needed to help all toxicologists understand the fundamental approaches, use available tools and databases, and interpret outputs. This CE course is designed to offer an introductory-level foundation for leveraging some widely accepted approaches and demonstrate how to use open-source tools and resources to make use of these methods. Course participants across all sectors, ranging from students to career toxicologists, should walk away with the confidence to use the resources presented for computationally characterizing and predicting chemical-elicited toxicity. In addition to gaining familiarity with basic computational toxicology concepts, participants will gain insight into what makes an approach useful for research projects versus which are ready for potential regulatory applications. The first speaker will help lay a foundation for how chemicals are “interpreted” computationally, explaining how chemical structures are leveraged for subsequent analyses (i.e., fingerprinting and its use for read-across). Building on these concepts, the second speaker will provide a thorough example of how to use the US Environmental Protection Agency (US EPA) CompTox Chemicals Dashboard, which provides data for nearly 900,000 chemicals and drugs. Attendees will learn how to assess the confidence in available data, as well as learn how to use the tools available in the dashboard for predicting chemical toxicity and download pertinent data, including mechanistic information, exposure data, animal toxicity doses, and much more. The third presentation will provide a demonstration to empower course attendees in using the Integrated Chemical Environment (ICE), an interactive tool that contains in vitro to in vivo extrapolation workflows that users can leverage to conduct analyses themselves, as well as provides curated in vivo and in vitro datasets that can be used to evaluate predicted toxicology outcomes. The fourth presentation will steer the course further into the realm of biological interpretation, describing how toxicogenomics data and literature mining underlying the Comparative Toxicogenomics Database (CTD) can be utilized to computationally characterize chemical mode of action and provide insight into toxicity mechanisms. The last speaker will introduce Sysrev, a collaborative computational systematic review tool to extract pertinent data from literature, incorporating approaches such as machine learning and metadata tagging. Overall, course attendees will gain a fundamental understanding of approaches underlying the most widely used computational toxicology methods, as well as learn to use publicly available, open-source tools that apply these methods.
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Introduction to Open-Access Computational Toxicology Tools
Course Introduction: What Do Computational Toxicology Tools Offer? Nicole Kleinstreuer, NIEHS/NICEATM, Durham, NC.
Cheminformatics 101: Fingerprinting and Read-Across. Mark Cronin, Liverpool John Moores University, Liverpool, United Kingdom.
The US EPA CompTox Chemicals Dashboard. Antony Williams, US EPA/NCCT, Research Triangle Park, NC.
Integrated Chemical Environment (ICE). Shannon Bell, Integrated Laboratory Systems, Inc., Durham, NC.
Comparative Toxicogenomics Database (CTD). Carolyn Mattingly, North Carolina State University, Raleigh, NC.
Sysrev: Collaborative Literature Extraction. Tom Luechtefeld, Insilica, Baltimore, MD.
Certificates
Course certificates are available to anyone who has registered for the course through SOT. If you would like to receive a certificate of completion, please contact us.
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