 |
|
|
|
|
The synthesis design software suite provides tools for reaction modeling, combinatorial library enumeration and synthesis planning.
The key component for reaction modeling is the Reactor utility. It transforms the starting compounds to products according to a reaction definition. Reaction equations can be defined in various formats (SMILES, SMARTS, Rxnfile, RDfile). Furthermore, Reactor is prepared to process "smart" reactions. A "smart" reaction contains an additional section with expressions defining further reactivity and selectivity rules ( Chemical Terms). This system ensures:
Reactor is able to process reactions in combinatorial mode. All molecules assigned to the corresponding reactants are enumerated in all combinations resulting hundred thousand compounds in a few minutes.
Synthesizer is a robust virtual synthesis tool built on Chemaxon's "smart" reaction technology. A sequence of reactions defines the synthesis route. Although the reaction definitions themselves contain rules for reactivity and selectivity, further synthetic conditions can be defined for each step to exclude chemically feasible, but not needed products. Synthesizer supports both classical and combinatorial methods, it is even able to combine classical and combinatorial reactions in a single synthesis. Various execution modes (memory, file, database) provide good scalability during library enumeration.
Having a suitable set of reactions in hand, Retrosynthesizer (to be released later) helps you to design rational synthetic routes for chemical compounds. The design process can be guided by custom retrosynthesis strategies, which define the parameters for the multi-layer scoring system. When the appropriate data is available, the resulting alternative routes can be sorted by cost, reproducabilty, estimated yield, preparation time, etc.