The argent program system: A second-generation tool aimed at combinatorial search for new types of organic reactions. 1. Main concepts and potentialities

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Volumn , Issue 46, 2002, Pages 253-273

  Zefirov, Nikolai S ^a   Tratch, Serge S ^a   Molchanova, Marina S ^b  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

^b N D ZELINSKY INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CHEMICAL REACTION; COMPUTER PROGRAM; TECHNIQUE;

EID: 0036456963     PISSN: 03406253     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (114)

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11. 7 In most cases, the search for synthetic routes is empirical in essence and based on previously investigated reactions stored in a database. However, several nonempirical and semi-empirical approaches are known (e.g., see ref 8); the formal rules used in such approaches are typically similar to those implemented in reaction design programs.
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59. (a) Tratch, S.S.; Molchanova, M.S.; Zefirov, N.S. Contribution 3 of this series. To be submitted.
60. (b) Tratch, S.S.; Molchanova, M.S.; Zefirov, N.S. Contribution 4 of this series. To be submitted.
61. 24b we are trying to partially fill these gaps by describing the back-track generation procedure and the very effective canonicity testing subprocedures.
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68. 32
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75. Actually, "two-sign" (i.e., dicationic, diradicalic, dianionic, and also ion-radicalic) reaction centers might be considered within the same approach. However, this possibility would require a somewhat more complicated model and significantly increase the number of equations generated. At the same time, many processes with such centers can still be easily considered in ARGENT-1: for example, all carbenes may be treated as divalent carbon atoms rather than as diradicals.
76. 1a
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82. Subcategories are usually identified by a "double" notation of the form "A/B", where A and B are character strings denoting the presence of cationic (c), anionic (a), and/or radicalic (r) SRCs in the educt (A) and product (B) systems. The absence of charges and free electrons is denoted by the letter n, which stands for "neutral". For cxample, the notation c/c corresponds to a conversion of one cationic system into another (two signed centers bear the "+" and "(+)" labels). The notation ca/n identifies an interconversion between a neutral system and a system that contains a cationic center and an anionic one (the labels are "+" and "-"). The two labels for the biradicalic reaction rr/n are identical: "·" and "·". Note that the designation B/A corresponds to the same subcategory as A/B, because, as was noted before, the direct and inverse reactions are not explicitly differentiated in the Formal-Logical Approach.
83. REQ) necessitates consideration of more complicated mathematical models and elaboration of new algorithms; in contrast to models and algorithms used in ARGENT-1, generalized wreath products of permutation groups must be explicitly taken into account in this case. Wreath product groups and their generalizations are typically applied to description of symmetry associated with non-rigid molecules and constitutional formulas of organic compounds; see refs 38a and 38b, respectively.
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