Virtual Library Design

Reactor processes reactants to products according to the reaction equation. By default, Reactor processes all reaction centers: that is, finds all groups matching the corresponding reaction reactant, and produces all possible single products (react multisite products again as reactants to gain multi-substituted products). For example, using the following reaction with the reactants:

images/download/attachments/1803336/amidationdef.png

Reaction

images/download/attachments/1803336/amidationall1.png
Reactant 1

images/download/attachments/1803336/amidationall2.png

Reactant 2

will produce the following products with an additional HCl molecule for each of them:

images/download/thumbnails/1803336/amidationall3.png

images/download/thumbnails/1803336/amidationall4.png

images/download/thumbnails/1803336/amidationall5.png

images/download/thumbnails/1803336/amidationall6.png

Reactions taking place in nature are usually influenced by various factors: the reactivity of the molecules may depend on chemical features, such as partial charges, pKa, logP, logD values as well as substructural matching conditions of the reactants and/or the created products. It is also possible that the reactants contain multiple functional groups so they can be transformed to products in more than one ways, some of these possibilities are more frequent than others due to differences in spatial or chemical stability of the created products.