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3D QSAR workflow

The aim of any 3D QSAR study is to determine a correlation between a compound s molecular field and its biological activity, that is, the affinity to its target. One of the first steps is to delineate which parts of the molecules form a common core substructure, and which side chains are responsible for specific interactions. These facts will determine for the most part, how the compounds are to be superimposed in the grid for the molecular field calculation. From the user s point of view, a typical 3D QSAR analysis workflow (Figure 29.2) contains several consecutive steps ... [Pg.589]

See other pages where 3D QSAR workflow is mentioned: [Pg.587]    [Pg.589]    [Pg.589]    [Pg.587]    [Pg.589]    [Pg.589]    [Pg.587]    [Pg.589]    [Pg.589]    [Pg.587]    [Pg.589]    [Pg.589]    [Pg.57]    [Pg.307]    [Pg.452]   
See also in sourсe #XX -- [ Pg.589 , Pg.589 ]

See also in sourсe #XX -- [ Pg.589 , Pg.589 ]



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3D QSAR

QSAR

Workflow

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