QSAR studies descriptor-based pharmacophores

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. 

Other common descriptors derived from substructure-based methods are discussed below. Among these, hash structural codes, structural keys, and fingerprints are mostly applied in virtual screening and substructure searching, whereas pharmacophore-based descriptors are more successful in similarity/diversity analysis and QSAR/QSPR studies. 

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