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Structures Formula Design System

Other rule-based systems include MetabolExpert from CompuDrug Inc., designed for initial estimation of the structural formula of metabolites, and MetaDrug from GeneGo. MetaDrug splits query compounds into metabolites, runs them through QSAR models, and visualizes them in pathways, cell processes, and disease networks. An extensive overview on the commercially available systems was given by Ekins [17]. [Pg.251]

The naming and numbering of each parent system follow current practice by Chemical Abstracts. To assist the reader, the number 1 position in the structural formula and the number position of each heterosulfur atom are shown. However, the molecular structure is oriented so as to emphasize the relationship to the structure of its benzolog rather than to conform with the rules of Chemical Abstracts. Each system wherein the parent compound has been synthesized and described is designated by an asterisk. Selected data on this parent are presented in Table III. Some key references to the thiophene system are listed in each case. [Pg.137]

See other pages where Structures Formula Design System is mentioned: [Pg.410]    [Pg.1093]    [Pg.267]    [Pg.5]    [Pg.319]    [Pg.251]    [Pg.20]    [Pg.261]    [Pg.3]    [Pg.1035]    [Pg.3]    [Pg.1035]    [Pg.179]    [Pg.449]    [Pg.95]    [Pg.623]    [Pg.71]    [Pg.57]    [Pg.480]    [Pg.1093]    [Pg.225]    [Pg.697]    [Pg.344]    [Pg.454]    [Pg.103]    [Pg.223]    [Pg.330]    [Pg.21]    [Pg.278]    [Pg.379]    [Pg.177]    [Pg.184]    [Pg.16]    [Pg.172]    [Pg.211]    [Pg.223]    [Pg.146]    [Pg.19]    [Pg.124]    [Pg.321]    [Pg.17]    [Pg.1967]    [Pg.278]    [Pg.155]    [Pg.306]    [Pg.158]    [Pg.13]    [Pg.658]   
See also in sourсe #XX -- [ Pg.410 ]



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DESIGN FORMULAE

Design structures

Formulas structural formula

Structural formulas

Structure designable

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