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Retrosynthetic Route Planning Based on Molecular Similarity
Poster Title: Retrosynthetic Route Planning Based on Molecular Similarity
Submitted on 15 Nov 2022
Author(s): Tylor
Poster Views: 67
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Poster Information
Abstract: 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. This type of method is a purely data-driven reverse synthesis methodology in which scientists use many known reactions to build the model. Alfa Chemistry select and use reaction templates to generate ideal precursor molecules in the similarity-based method. We do not perform any adjustment or training of any model parameters and apply this technique to directly act on the data.Summary: Early retrosynthesis systems rely heavily on hand-coded reaction rules or algorithms obtained from a diversity of databases. References: Coley, C. W.; et al. Computer-Assisted Retrosynthesis Based on Molecular Similarity. ACS Central Science. 2017, 3(12): 1237-1245.
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