@datagrok/admetica

Admetica

The Admetica package provides an outstanding opportunity to evaluate crucial molecular properties, such as absorption, distribution, metabolism, excretion, and toxicity (ADMET). 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