In this imaginary process bond disconnection is done in the target molecule to give synthons charged ionsand then a new but simple structure synthetic equivalent from which the target can be made is involved. The results of the training process are stored in an RRT-Repository for later use.
Symbol used is double halo arrow. Very often such an application is suggested by the presence of functionalized rings of specific sizes in the target molecule. Strategic rules:: Strategic rules: Functional-group based strategies Topological strategies Transform-based strategies Structure-goal strategies Stereo chemical strategies Strategic rules:: Strategic rules: Functional-group based strategies Functional groups in the target structure may direct the transform search in several ways: 1 Removal of reactive and masked functionality 2 Disconnection based on the location of functional groups 3 Reconnection of functional groups to form rings retrosynthetically The reconnective strategy is constrained by strategic rules.
Jcorey This finding is in agreement with results reported previously by Law et al. Finally, a single RRT template is selected from each cluster for use during retrosynthetic analysis. The structural feature is the aldol retron. In each step, the input chemical structure is broken into fragments which are complemented with functional groups necessary for the reaction to take place.
During the evaluation process, the computer plays the retrosynthesis game to the end making random moves at each step of the way.
Emphasis has been placed on developing a tool agnostic to reaction and reactant data specifics so that interested parties can train and apply the method to any reaction source and building block collection appropriately formatted.
Similarly, atoms which either appear or disappear from the product side of the reaction can be handled so that subsequent RTSA tools can generate a correct and complete retrosynthetic path.
Introduction Research needs for chemical synthesis predictability, synthetic route planning and reaction optimization has motivated the development of several computational tools in recent years [ 31519 ]. Key components of the above process include a database of synthetic reactions to serve as the source of synthetic knowledge, and, a collection of available building blocks which serves as a look up for synthons.