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Fragment Reduced to an Environment that is Limited

An enhancement of the simple substructure approach is the Fragment Reduced to an Environment that is Limited (FREL) method introduced by Dubois et al. [7] With the FREL method several centers of the molecule are described, including their chemical environment. By taking the elements H, C, N, O, and halogens into account and combining all bond types (single, double, triple, aromatic), the authors found descriptors for 43 different FREL centers that can be used to characterize a molecule. [Pg.516]

FREL fragment reduced to an environment that is limited [3]... [Pg.218]

ANN = artificial neural network CPG = counterpropagation 3D-MoRSE = 3D molecular representation of structures based on electron diffraction FREL = fragment reduced to an environment that is limited. [Pg.1299]

See other pages where Fragment Reduced to an Environment that is Limited is mentioned: [Pg.180]    [Pg.519]    [Pg.1302]    [Pg.180]    [Pg.519]    [Pg.1302]    [Pg.494]    [Pg.2767]    [Pg.42]    [Pg.145]    [Pg.75]    [Pg.75]    [Pg.212]    [Pg.169]   
See also in sourсe #XX -- [ Pg.494 , Pg.519 ]



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