GRID pharmacophore

Figure 16.5 Resulting pharmacophore for P-gp actively transported molecules. The depicted molecule is the analgesic (narcotic) sufentanil. The colored areas around the molecules are the GRID fields produced by the molecule yellow for DRY probe, green for TIP probe and blue for N1 probe. Reprinted with permission from ref. [53], Copyright 2005 American Chemical Society.

Figure 16.6 A graphical representation of the most important 3D pharmacophoric GRIND features for the cimetidine substrate as a reference compound. The colored areas around the molecule are the GRID MIFs calculated with the O (red) and N1 (blue) probes. Reprinted with permission from ref. [54]. Copyright 2006 American Chemical Society.

Diversity selection made based on 3D gridding and partitioning pharmacophores and all compounds include a synthetic handle. 

GRID-based Pharmacophore Models Concept and Application Examples... 

In this chapter, we describe the results of our studies we aimed at the development of a general computational procedure to generate automatically and unbiased objective pharmacophore models using the GRID approach and starting with PDB macromolecular complexes. Within the context of structure-based pharmacophore modeling, it represents an approach that is somehow complementary to that described in Chapter 6. We have used logically combined maps... 

The GRID-based pharmacophore model (GBPM) is created in a six-step procedure as depicted in Fig. 7.1. 

Ortuso, F., Langer, T., Alcaro, S. GBPM GRID based pharmacophore model. Concept and application studies to protein-protein recognition. Bioinformatics, Advanced Access March 27, 2006, doi ... 

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