The M01 Web Tool provides a user-friendly interface for performing drug-likeness analysis on compounds represented as SMILES strings. The tool calculates various molecular descriptors, including Molecular Weight (MW), LogP, QED, and others, and visualizes their distributions.
Interface Overview: The main page features a straightforward interface with a title, instructions, and options for data input.
You have two ways to input your data into the tool:
1. Upload a CSV File:
- Prepare Your CSV: Ensure your CSV file contains a column named “Ligand SMILES” that includes the SMILES strings of the compounds you want to analyze.
- Upload the File: Click on the “Choose File” button in the file upload section and select your prepared CSV file.
2. SMILES Input
- You can also input SMILES strings directly into the input box. If you have multiple SMILES, separate them with commas.
Example SMILES Input: CCO, CC(=O)O, CC1=CC=CC=C1C(=O)O
Once you have provided the input data:
Click the “Submit” button to start the analysis.
The tool will process your input, which may take a few moments depending on the number of compounds submitted.
After the analysis is complete, you will receive a message confirming successful processing.
Molecular Descriptors: You will see graphical representations of the distributions for the Molecular Weight (MW), LogP, Topological Polar Surface Area (TPSA) and Quantitative Estimate of Drug-likeness (QED).
After the analysis, a button labeled "Download in CSV" will appear below the result message. This will allow you to download a CSV file containing the calculated descriptors for your compounds.
The M01 Web Tool is an invaluable resource for chemists looking to analyze the drug-likeness of their compounds efficiently. By following the steps outlined in this tutorial, you can easily input your data, perform the analysis, and interpret the results. Happy analyzing!