Toxicity Prediction

Toxicity Prediction

Presenter
Category
Tutorials
Applications
Predict the Toxicity of a Compound with ToxPredict

This tutorial demonstrates the OpenTox toxicity prediction application ToxPredict, which accepts chemical structures and names as input and automatically generates a toxicity report based on various precalibrated toxicity models.

Download a Tutorial handout
Download a data file to be used in exercise 3 (right click --> Save (Download) Link (Linked File) As)

Introduction

  • ToxPredict estimates the chemical hazard of chemical structures. It relies on OpenTox API-v1.1 compliant RESTful web services. Users can either search the OpenTox prototype database, which includes currently quality labeled data for ~150,000 chemicals, grouped in number of datasets, or upload their own chemical structure data.
  • ToxPredict provides access to 16 ready to use models, addressing 14 different endpoints (and growing).
  • ToxPredict uses the following OpenTox web services: Compound, Feature, Dataset, Algorithm, Model, Task, Ontology, and Validation.
  • A Model, available via the OpenTox API, can be easily integrated in ToxPredict by just publishing its Web address.
Evaluation Form

When you are done with this tutorial, please fill out the Evaluation Form. Exercise 1 Search for a structure by chemical name, run models and obtain predictions, explore toxicity data for the selected compound, and browse a dataset with toxicity data. Find the tutorial instructions here.

Exercise 2

Select subsets of models to be applied, draw a structure, search for similar compounds, view the results and obtain predictions, explore toxicity data for the selected compounds, run model predictions in batch mode, and browse the results. Find the tutorial instructions here.

Exercise 3

Upload new chemical structure, run models and obtain predictions, and explore the “My uploads” page.

Find the tutorial instructions here.