Pharmacophore triplets

C, E E Hodgkin and Richards W G 1993. The Utilisation of Gaussian Functions for the Rapid nation of Molecular Similarity. Journal of Chemical Information and Computer Science 32 188-192. C and I D Kuntz 1995, Investigating the Extension of Pairwise Distance Pharmacophore sures to Triplet-based Descriptors, Journal of Computer-Aided Molecular Design 9 373-379. 

Good, A.G. and Kuntz, I.D. Investigating the extension of pairwise distance pharmacophore measures to triplet-based descriptors./. Comput.-Aided Mol. Des. 1995, 9, 373-379. 

Matter H, Potter T. (1999) Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subset. J. Chem. Inf. Comp. Set. 39 1211-1225. 

The SCF of the protein binding sites can be represented with colored bar-codes for which each color bit represents a 3D SCF pharmacophore feature. Binding sites with the highest number of matches between these triplets or quadruplets of SCF have the highest similarity with the query binding site (Fig. 5). The larger... 

The importance of physicochemical properties and structural diversity to the assembly of a successful fragment collection has been described in earlier sections. In this section, we will focus on an interesting analysis done on the distribution of the physicochemical properties and 3D pharmacophore triplet in three groups of molecules hits, nonhits, and the whole library. Hits are defined as fragments which have been identified as... 

Beyond similarity-based applications, machine learning techniques may pick the specific descriptor elements that appear to correlate with the observed activity trends throughout a training set. Unlike in overlay models, where there is an obvious link between pharmacophore spheres or fields in space and their source atoms, the actual pairs (triplets, etc) of atoms in molecules that incarnate the picked descriptor elements must be first established, to gain any potential insights into the binding mechanisms. 

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