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Retrosynthetic Route Planning Based on Molecular Similarity - The goal of creating a retrosynthetic route is to design a synthetic route from a given ideal molecule to commercially available materials. Early retrosynthesis systems rely heavily on hand-coded reaction rules or algorithms obtained from a diversity of databases. The applicability of a feasible reaction rule to the target product is evaluated based on the existence of the local structure or atomic features around the candidate reaction site in the rule set.
Combinatorial Library - Compared to traditional synthetic chemistry, combinatorial chemistry synthetic methods allow a very large number of molecules to be synthesised much more rapidly and at lower cost. Combinatorial chemistry libraries are commonly represented by one or more structures with a small number of R-group positions.
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