Pharmacophore-derived queries

Finally, 3D pharmacophores can be used to provide a naturally partitioned space. By com bining the pharmacophore keys of a set of molecules one can determine how many of th potential 3- or 4- point pharmacophores are accessible to the set and easily identify thos which are not represented. This use of pharmacophores is the basis of a method namei Pharmacophore-Derived Queries (PDQ) [Pickett et al. 1996]. One feature of this particula method is that most molecules will occupy more than one cell (as nearly all molecules wil contain more than one 3-point pharmacophore due to the functionality present an( conformational flexibility). This contrasts with the usual situation, wherein each molecul occupies just one cell. 

Pickett S D, J S Mason and IM McLay 1996. Diversity Profiling and Design Using 3D Pharmacophore Pharmacophore-Derived Queries (PDQ). Journal of Chemical Information and Computer Scien 36 1214-1223. 

S Pickett, IS Mason, IM McLay. Diversity profiling and design using 3D pharmacophores Pharmacophore-derived queries (PDQ). I Chem Inf Comput Sci 36 1214-1223, 1996. 

Pickett SD, Mason JS, McLay IM, Diversity profding and design using 3-D pharmacophores Pharmacophore-Derived Queries (PDQ), J. Chem. Inf. Comput. Sci., 36 1214-1223, 1996. 

PDQ descriptors = Pharmacophore-Derived Query descriptors —> substructure descriptors (0 pharmacophore-based descriptors)... 

The Pharmacophore-Derived Query descriptors (or PDQ descriptors) are based, as the PPP... 

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