Data & Visualizations
Visualizations for the output job data.
Predicted Toxicity Probability and Synthetic Accessibility
NOTE: Lower toxicity probabilities are better and a higher synthetic accessibility is easy to synthesize.
Toxicity and Synthetic Accessibility Scatterplot
A scatter plot of synthetic accessibility against toxicity probability for a quick view of easy to synthesize low toxicity compounds.
AI models produce responses and outputs through sophisticated algorithms and learning techniques, which may result in inaccuracies. By engaging with this model, you accept responsibility for any potential harm resulting from its responses or outputs.
Config
The configuration that was used for this job.
| Configuration Setting | Set Value |
|---|---|
| Input Molecules | 7501: C=CC1=CC=CC=C1 999: C1=CC=C(C=C1)CC(=O)O 7500: CCC1=CC=CC=C1 244: C1=CC=C(C=C1)CO 7929: CC1=CC(=CC=C1)C 4775: C1=CC=C(C=C1)CCCC(=O)O 1140: CC1=CC=CC=C1 12053: CC(C)(C1=CC=CC=C1)O 7237: CC1=CC=CC=C1C 637511: C1=CC=C(C=C1)C=CC=O |
Files
The following files were either used as input(s) or produced by this job.
Input Files
Download all as a zip file:
Output Files
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Citations
Please cite the following if you wish to publish data produced from this job.
Michal, B. et al., eToxPred: a machine learning-based approach to estimate the toxicity of drug candidates, https://bmcpharmacoltoxicol.biomedcentral.com/, 08 January 2019, https://bmcpharmacoltoxicol.biomedcentral.com/articles/10.1186/s40360-018-0282-6.
Neurosnap Inc. - Computational Biology Platform for Research. Wilmington, DE, 2022. https://neurosnap.ai/.