COA of Formula: C5H11NO2In 2022 ,《Algorithm for the Pruning of Synthesis Graphs》 was published in Journal of Chemical Information and Modeling. The article was written by Zahoranszky-Kohalmi, Gergely; Lysov, Nikita; Vorontcov, Ilia; Wang, Jeffrey; Soundararajan, Jeyaraman; Metaxotos, Dimitrios; Mathew, Biju; Sarosh, Rafat; Michael, Samuel G.; Godfrey, Alexander G.. The article contains the following contents:
Synthesis route planning is in the core of chem. intelligence that will power the autonomous chem. platforms. In this task we rely on algorithms to generate possible synthesis routes with the help of retro- and forward-synthetic approaches. Generated synthesis routes can be merged into a synthesis graph which represents theor. pathways to the target mol. However, it is often required to modify a synthesis graph due to typical constraints. These constraints might include “”undesirable substances””, e.g., an intermediate that the chemist does not favor, or substances that might be toxic. Consequently, we need to prune the synthesis graph by the elimination of such undesirable substances. Synthesis graphs can be represented as directed (not necessarily acyclic) bipartite graphs, and the pruning of such graphs in the light of a set of undesirable substances has been an open question. In this study, we present the Synthesis Graph Pruning (SGP) algorithm that addresses this question. The input to the SGP algorithm is a synthesis graph, and a set of undesirable substances. Furthermore, information for substances is provided as metadata regarding their availability from inventory. The SGP algorithm operates with a simple local rule set, in order to determine which nodes and edges need to be eliminated from the synthesis graph. In this study, we present the SGP algorithm in details and provide several case studies that demonstrate the operation of the SGP algorithm. We believe that the SGP algorithm will be an essential component of computer aided synthesis planning. After reading the article, we found that the author used tert-Butyl carbamate(cas: 4248-19-5COA of Formula: C5H11NO2)
tert-Butyl carbamate(cas: 4248-19-5) belongs to anime. The reaction of alkyl halides, R―X, where X is a halogen, or analogous reagents with ammonia (or amines) is useful with certain compounds. Not all alkyl halides are effective reagents; the reaction is sluggish with secondary alkyl groups and fails with tertiary ones. Its usefulness is largely confined to primary alkyl halides (those having two hydrogen atoms on the reacting site).COA of Formula: C5H11NO2
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