Toxicological Prediction Using Discovery Studio
Introductions
Predicting the toxicological properties of compounds can save time to market, reduce animal testing, reduce human health risks, and shorten the drug development process. Here CD ComputaBio brings you a tutorial on predicting toxicological properties of compounds in Discovery Studio and analyzing the predicted results.
Tutorials
- The toxicological properties that can be calculated in Discovery Studio are as follows:
- Mutagenicity (Ames test): Mutagenicity
- Rodent Carcinogenicity: rodent carcinogenicity - includes NTP and FDA data sets
- Rat Chronic Oral Lowest Observed Adverse EffectLevel (LOAEL): Long-term oral lowest level of toxicity in rats
- Skin Sensitization (GPMT): Skin sensitization
- Skin Irritancy: Skin irritation
- Rat Oral LD50: Oral LD50 in rats
- Maximum Tolerated Dosage: Maximum tolerated dose
- Fathead Minnow LD50: Blackhead Minnow LD50
- Daphnia magna LD50: Daphnia magna EC50
- VlogP
- Ocular Irritation: Eye irritation
- Inhalational LC50: Inhalation LC50
- Aerobic Biodegradability: Aerobic biodegradability
- Developmental Toxicity Potential (DTP): Potential developmental toxicity
Prediction Process
Click File>Open... Import 1 small molecule inhibitor and in the display window you can view the structure of these small molecules.
Click on Small Molecules>ADMET folder in the Protocols toolbar and double click on Toxicity Prediction (TOPKAT).
Click on the grid to the right of Input Ligands and select KQV701:All in the drop-down list to select the small molecule compound.
Click on the Models right side of the... button to the right of Models to open the Models dialog box and select the toxicological model for the desired calculation.
In this tutorial, we choose the Ames Mutagenicity, Rat Oral LD50 model as an example.
Click on the grid to the right of Detailed Report and select True in the drop-down list.
Click Run to run the task and wait for the calculation to complete.
Results Analysis
Once the task is completed, click on the Detailed Report (PDF) link on the Report page to open the PDF file of the results. The first page of the results shows the properties of the compound as well as a summary of all predicted properties and simple properties of the compound. The rest of the pages contain more detailed toxicological property data.
More detailed analysis of the prediction results can be obtained by clicking Help>Tutorials>Small Molecules tools > Additional Small Molecules tools>oxicity Prediction (TOPKAT).
This is CD ComputaBio's tutorial on how to use Discovery Studio software to predict the toxicological properties of compounds.
Related Services
ADMET Prediction Service
* For Research Use Only.
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