Multi-pharmacophore descriptors

Multi-pharmacophore Descriptors in Diversity Analysis and Library Design... 

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... 

Often, all alignment-based methods and molecular field and potential calculations are classified as pharmacophore perception techniques. We will include most of these methods in this review however, when using the term pharmacophore model, we will be referring mainly to one specific type of perception, namely three-dimensional feature-based pharmacophore models represented by geometry or location constraints, qualitative or quantitative. An extrapolation of the pharmacophore approach to a set of multi-dimensional descriptors (pharmacophore fingerprints) has been developed mostly for library design and focusing purposes [3-8]. 

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