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1. Open your web browser and navigate to the ADMETlab 3.0 website: https://admetlab3.scbdd.com/ (Figure 1).
Figure 1: How to navigate to the ADMETlab 3.0 website
2. The platform provides two primary computational modes: Evaluation for single-molecule analysis and Screening for batch processing of multiple compounds (Figure 2).
Figure 2: How to navigate evaluation for single-molecule analysis and Screening for batch processing
3. Choose “ADMET Evaluation” for single-compound prediction or “ADMET Screening” for batch processing (supports SMILES, SDF, CSV)
4. For single-molecule evaluation, users can input chemical structures using either of two methods:
SMILES String Input: Users can paste the Simplified Molecular Input Line Entry System (SMILES) (Figure 3) representation of their compound into the designated text field. The platform automatically standardizes input SMILES strings to ensure consistent representation before processing.
Figure 3: SMILES string input usage
Structure Drawing Tool: For users who prefer visual input, ADMETlab 3.0 incorporates a molecular editor based on JMSE (Java Molecular Structure Editor) that allows interactive drawing of chemical structures (Figure 4).
Figure 4: How to use Structure Drawing Tool
For batch processing, users can upload files containing multiple compounds in various formats, including SDF (Structure Data File), TXT (containing SMILES strings), or CSV formats (Figure 5) . It is important to note that files should contain only molecular structures without column headers or molecular indexes to avoid processing errors.
Figure 5: How to use the batch processing
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