Loading Reactions

Step-by-Step Instructions for Reaction Input in QSAR Flex

Access the Reaction Input Screen

1. Click on the "+ Reaction" option from the main menu.

2. Select either the "Reaction SMILES" tab or the "Reaction Files" tab to open the reaction input dialog.

Enter Reaction Information

• Using Reaction SMILES Tab:

  • Choose the "Reaction SMILES" tab.

  • Type the Reaction SMILES string in the provided field (e.g., O=C(OC)CC>HCl.H2O.Heat>O=C(O)CC.CO O=C(O)CC.CNC>DCC>O=C(N(C)C)CC).

• Using Reaction Files Tab:

  • Choose the "Reaction Files" tab.

  • Drag and drop a .rxn file into the designated area or click to select a .rxn file from your device.

Visualize the Reaction

• Click the "Visualise" button to preview the reaction steps and chemical structures.

• Review the displayed reaction diagram to ensure accuracy (e.g., step-by-step transformations like Lisinopril synthesis).

Reset if Needed

• If you need to start over, click the "Reset" button to clear the current input and begin again.

Submit the Reaction

• Click the "Submit" button to add the reaction to your library.

• Verify that the reaction appears in your library.

Next Steps

• After adding compounds, click "Evaluate" to analyze your compounds.