@datagrok/admetica

Admetica

The Admetica package integrates Admetica, an open-source tool that provides an outstanding opportunity to evaluate ADMET properties. The main objective of this package is to allow researchers to filter molecules and select those that satisfy a specific criteria of the research.

With this package you can:

• Get predictions for both individual structures and entire columns in your dataset.
• Obtain a well-designed form and a VlaaiVis pie chart for each structure of your dataset to visualize your data effectively.
• Gain a deeper understanding of each value with the help of tooltips and color-coding features.

To evaluate predictions for a single molecule:

• Select the molecule of interest.
• Navigate to Context Pane > Admetica.
• Expand the relevant panes (Absorption, Distribution, Excretion, Toxicity, Summary) to view detailed results.

To calculate the properties for the whole column:

• Go to the Top menu > Chem > Admetica > Calculate…
• In the dialog select:
  • Table: Select the table you want to work with.
  • Molecules: Select the column with molecules.
  • Template: Select the template that defines how to interpret the results.
  • Properties: Select the properties you want to calculate.
  • Add piechart: Select to include a pie chart visualizing the data.
  • Add form: Select to include a form.
• Click OK to get the results

After that molecules with desired properties can be simply filtered using standard tools the platform provides.

See also:

• Docker Containers