Dataset Information

Automating Predictive Toxicology Using ComptoxAI.

ABSTRACT: ComptoxAI is a new data infrastructure for computational and artificial intelligence research in predictive toxicology. Here, we describe and showcase ComptoxAI's graph-structured knowledge base in the context of three real-world use-cases, demonstrating that it can rapidly answer complex questions about toxicology that are infeasible using previous technologies and data resources. These use-cases each demonstrate a tool for information retrieval from the knowledge base being used to solve a specific task: The "shortest path" module is used to identify mechanistic links between perfluorooctanoic acid (PFOA) exposure and nonalcoholic fatty liver disease; the "expand network" module identifies communities that are linked to dioxin toxicity; and the quantitative structure-activity relationship (QSAR) dataset generator predicts pregnane X receptor agonism in a set of 4,021 pesticide ingredients. The contents of ComptoxAI's source data are rigorously aggregated from a diverse array of public third-party databases, and ComptoxAI is designed as a free, public, and open-source toolkit to enable diverse classes of users including biomedical researchers, public health and regulatory officials, and the general public to predict toxicology of unknowns and modes of action.

SUBMITTER: Romano JD

PROVIDER: S-EPMC9805296 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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Automating Predictive Toxicology Using ComptoxAI.

Romano Joseph D JD Hao Yun Y Moore Jason H JH Penning Trevor M TM

Chemical research in toxicology 20220712 8

ComptoxAI is a new data infrastructure for computational and artificial intelligence research in predictive toxicology. Here, we describe and showcase ComptoxAI's graph-structured knowledge base in the context of three real-world use-cases, demonstrating that it can rapidly answer complex questions about toxicology that are infeasible using previous technologies and data resources. These use-cases each demonstrate a tool for information retrieval from the knowledge base being used to solve a spe ...[more]

PMID: 35819939

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Dataset Information

Automating Predictive Toxicology Using ComptoxAI.

Publications

Automating Predictive Toxicology Using ComptoxAI.

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