The core and most useful molecules in organic chemistry

Angewandte Chemie - International Edition

Volumn 45, Issue 32, 2006, Pages 5348-5354

  Bishop, Kyle J M ^a   Klajn, Rafal ^a   Grzybowski, Bartosz A ^a  

^a Northwestern University   (United States)

Author keywords

History of science; Network theory; Organic chemistry; Synthetic methods

Indexed keywords

ALGORITHMS; CIRCUIT THEORY; NUMERICAL METHODS; SET THEORY; STATISTICAL METHODS; SYNTHESIS (CHEMICAL);

HISTORY OF SCIENCE; ORGANIC CHEMISTRY; SYNTHETIC METHODS;

ORGANIC CHEMICALS;

EID: 33747874402     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200600881     Document Type: Article

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21. Inclusion in the "optimal" set is based on the usefulness alone and does not take into account the chemical diversity among the chosen molecules; it is thus possible that some similar chemicals are included (see the Supporting Information). We suggest that for practical/industrial applications, the optimal sets of a few hundred molecules obtained from the usefulness analysis might be further scrutinized for chemical diversity. Alternatively, the usefulness function itself could be modified to simultaneously maximize both the usefulness and the diversity. Such a procedure, however, would be significantly more time-consuming as it would require the analysis of structural details of all molecules in the network.
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