ADMET Prediction Using Discovery Studio
Introductions
ADMET properties refer to the absorption, distribution, metabolism, excretion and toxicity of molecules in the organism. The prediction of ADMET properties of drugs can effectively guide the structure optimization and modification, improve the success rate of drug development and reduce the cost of drug development. Here CD ComputaBio brings you a tutorial for predicting ADMET properties of compounds in Discovery Studio and analyzing the predicted results.
Tutorials
Importing small molecules
In this tutorial, 20 small molecule inhibitors of pyruvate kinase are used as an example for the prediction of ADMET properties.
Click File>Open... Import 20 small molecule inhibitors, and you can view the structure of these small molecules in the display window.
Set the calculation parameters
1. Calculation flow
① Importing small molecules
In this tutorial, 20 small molecule inhibitors of pyruvate kinase are used as an example for the prediction of ADMET properties.
Click File>Open... Import 20 small molecule inhibitors, and you can view the structure of these small molecules in the display window.
② Set the calculation parameters
In the toolbar, click Small Molecules>Calculate Molecular Properties>ADMET Descriptors to open the ADMET Descriptors dialog box.
Click on the grid to the right of Input Ligands and select pk_test: All in the drop-down list to choose to perform property prediction for all small molecules.
The ADMET Descriptors parameter allows you to check the ADMET properties that need to be calculated.
The properties that can be calculated are as follows
aqueous solubility: the solubility of water at 25 degrees Celsius
Blood brain barrier penetration, BBB: blood-brain barrier permeability
Cytochrome P4502D6 inhibition: inhibition of cytochrome P450 2D6
hepatotoxicity: hepatotoxicity
human intestinal absorption, HIA: human intestinal absorptivity
plasma protein binding: plasma protein binding rate
Just click Run to run the task and wait for the calculation to complete.
After the task is completed, click View Result in the Receptor screen, and click Yes in the pop-up dialog box to open the ADMET plot window.
You can display the legend by selecting Display Style with the right mouse button and checking Show Legend under Axis and Font.
In the ADMET plot, each point represents 1 molecule, and molecules located outside the 99% confidence interval are considered unreliable predictions.
In the table view there is a detailed ADMET data, the results of which are computed for the ADMET properties are classified in levels, with different property levels described by 0, 1, 2, 3, etc.
Related Services
ADMET Prediction Service
* For Research Use Only.
Related Services
