- In order to simulate a reaction, you will first need to specify which reagent should be employed. To do so, click on Simulate reaction in the Home or Reactions tabs.
- Specify the code for that new reaction in the Name box, as well as a brief description if you wish in the Type field. Note that the name is filled automatically by a default name, but you are free to choose an alternative one.
- Specify the reagent for that reaction, either by looking for it (if it is already available in the compounds library) through the left button or by directly drawing its structure (right button).
EXAMPLE: For testing purposes, just click on the button with the magnifying glass and search for the compound Aspirin.
When searching for Aspirin, you can click on the left magnifying glass as well to check its molecular structure.
- Click on Save. The simulation wizard will appear at this point.
- In the upper left box, enter the information you know about the chemical transformation you are looking for.
If you know the name of the reaction (like oxidation, protection, Wittig reaction, Sonogashira coupling, etc.) type it in the first box. If you know how the reacting or target functional groups are usually called (like alcohol, aldehyde, amine, etc.), type it in the second and third boxes, respectively.
EXAMPLE: Following the Aspirin example, type Esterification in the first box and Carboxylic acid in the second box.
- Click on Search. Note that if the search criteria are incompatible with the specified reagent structure because the transformation you are looking for does not have enough literature precedents on the functional groups present in the reagent, no results will be displayed.
- In the list that will appear on the right side, choose the transformation that you are looking for and click on Next.
- In the next screen, inspect all the possible reaction conditions available to carry out such transformation.
The reaction conditions presented have proved to be efficient and robust according to multiple literature sources. You can go back and forward and modify your search criteria.
When available, you can easily consult the original literature source of the reaction conditions by clicking on See references.
- Select the reaction conditions that you prefer the most by clicking on their header and click on Next.
- In the next screen, you can delimitate other details for the simulation. Once ready, click on Next again.
- Wait a few seconds while the reaction is being simulated. The smaller the molecules, the faster it will be simulated.
- The final screen that appears shows the result of the simulation, by indicating the structure of the reagent, reaction conditions and simulated product. At this point, you are free to complement it with as many details as you wish by fulfilling the lower tabs.
- Click on Save.