Reactions simulation

Search the most suitable reaction conditions to attain a target functional group or introduce the reaction name you wish to simulate. Predict the outcome of organic reactions, customize the reagents and stoichiometry, and detect possible side reactions and interferences.

Start using Artificial Intelligence in your chemical work

  • Obtain trustable chemical simulations in a few seconds
  • Predict the most probable product of an organic reaction with any reagent
  • Simulate with documented, robust and reliable reaction conditions
  • Avoid/minimize side reactions, polymerization and synthetic deviations systematically
  • Simulate chemical processes even if they have not been described in the scientific literature

Detect side reactions and other interferences

Let the simulation wizard warn you on possible drawbacks of particular reactions.

Minimize by products and side reactions

Unravel reactive priorities

Prevent polymerization

Speed up your predictions

Obtain fast simulations within a few clicks by using simple models or complex structures without performing quantum calculations.

The simpler the molecular model, the faster the simulation.

Search for the exact or approximate transformations

Look for reactions that fit your expectations according to:

  • Formal reaction name, type of reaction or synonymous
  • Reacting functional group
  • Target functional group

Tune the stoichiometry of the simulated reactions

Predict the most probable products by introducing 1 or more equivalents of the conditions reagents, or under excess amounts.

Decide to predict the outcome of intramolecular or intermolecular approaches, or both.

Customize side chains in your reagents

Introduce the desired or required side chains on all sorts of reagents, both aliphatic and aromatic, using template common motifs or customized structures.

Define reactions automatically or manually

Let the wizard enter the reaction conditions and predict the product for you or customize the outcome of the processes as you wish.