Zahoranszky-Kohalmi, Gergely published the artcileAlgorithm for the Pruning of Synthesis Graphs, Name: 2-Chloroacetamide, the publication is Journal of Chemical Information and Modeling (2022), 62(9), 2226-2238, database is CAplus and MEDLINE.
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.
Journal of Chemical Information and Modeling published new progress about 79-07-2. 79-07-2 belongs to amides-buliding-blocks, auxiliary class Chloride,Amine,Aliphatic hydrocarbon chain,Amide,Inhibitor, name is 2-Chloroacetamide, and the molecular formula is 0, Name: 2-Chloroacetamide.
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