Reaction Enumeration

When you use Reaction enumeration to generate molecules, GTD selects reactants from each dataset to generate different products of the reaction.

See Also
Rgroup Enumeration
Creating and Running Experiments

The Reaction enumeration generation method requires a reaction (RXN file) and sets of reactant molecules (SD files) with the functional groups required by the reaction. GTD includes many well known Med Chem reactions and reactant datasets for a variety of functional groups. You can specify a different reaction or reactant datasets by entering the corresponding RXN or SD files.

Amide Formation is one of the available predefined reactions:

This reaction requires a set of carboxylic acids for Reactant 1:

A set of primary amines is required for Reactant 2:

The Reaction enumeration method generates molecules by stochastically selecting reactants from each dataset, and then generates the products of the reactions: