DOGS: Reaction-Driven de novo Design of Bioactive Compounds
Figure 1
Example of a Paal-Knorr pyrrole reaction encoded as Reaction-MQL expression (top). Reactant substructure descriptions (left part) are separated by ‘++’. The product (right part) is separated from the reactants by ‘>> ID >>’ where ID is an arbitrary identifier of the reaction. A direct structural representation of the line notation description including atom identifiers is shown in the center. The conventional structural representation of the reaction (bottom) denotes variable parts of molecules by R-groups (Rx).