Fig. 1

Simplified, general flow scheme of retro-synthetic software. In the first step, a series of possible precursor molecules is determined for the target molecule. In the second step, iterative application of the first step to each new precursor results in the construction of a synthesis tree. The next step assigns a score to each path in the obtained synthesis tree according to some scoring function. Ranking of all possible routes based on this score finally results in the selection of optimal synthetic pathway for the specified target compound