Grid-based pharmacophore model

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

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 ... 

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... 

In addition to the VolSurf treatment of the GRID fields, the information from the MIF can also be transformed to obtain a pharmacophoric type of representation, which is useful in the modeling of metabolic stability, cytochrome inhibition or even the direct study of the ADME related proteins (Fig. 10.3). The Almond software [17] transforms the MIF into a distance-based representation of the molecule interaction. These parameters describe the geometry of the interaction and QSAR models can be derived where the interaction with a protein is essential. Detailed information on these descriptors is presented elsewhere in this book. 

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