A Workflow for Identifying Metabolically Active Chemicals to Complement in vitro Toxicity Screening

This data includes metabolite predictions for in vitro inactive chemicals, predictions of those metabolite's estrogen receptor binding activity, in vitro and in silico information regarding parent compound binding activities, linking of metabolite structures and routes to parent compounds, and estimates of binding activity obtained from literature when possible. This dataset is associated with the following publication: Leonard, J., C. Stevens, K. Mansouri, D. Chang, H. Pudukodu, S. Smith, and C. Tan. A Workflow for Identifying Metabolically Active Chemicals to Complement in vitro Toxicity Screening. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 6: 71-83, (2018).

[
  "020:00"
]

[
  "020:095"
]

[
  "https://doi.org/10.1016/j.comtox.2017.10.003"
]