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Descriptors in Diversity Analysis and Library Design

Multi-pharmacophore Descriptors in Diversity Analysis and Library Design [Pg.92]

12 An illustration of the GaP procedure for generating reagent-based pharmacophore fingerprints. [Pg.94]

Multi-pharmacophore descriptors can be slow to calculate for large sets of compounds. When specifically applied to library design, it is possible to calculate descriptors for reagents where the attachment bond to the scaffold can give a frame of reference. Several variants on this approach have been developed. In the OSPREY (Orientated Substituent Pharmacophore PRopErtY space) approach [135], two additional points are added to a substituent to represent the relationship with the scaffold. One-, two-, and three-point pharmacophore descriptors are then calculated for fhe substituents, including the distances to the two orienting points. The inclusion of the orienting points means that the descriptors are equivalent to [Pg.94]




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Analysis in design

Descriptor analysis

Design and analysis

Design diversity

Designer analysis

Diverse libraries

Diversity analysis

Diversity and Library Design

Diversity library

Library analysis

Library design

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