Pharmacophore definitions

These pharmacophore techniques are different in format from the traditional pharmacophore definitions. They can not be easily visualized and mapped to the molecular structures rather, they are encoded as keys or topological/topographical descriptors. Nonetheless, they capture the same idea as the classic pharmacophore concept. Furthermore, this formalism is quite useful in building quantitative predictive models that can be used to classify and predict biological activities. 

Pharmacophore definition description of the type of pharmacophore locations and associated functions. Can other descriptors be added to the pharmacophore alignment ... 

T. Langer, G. Wolber. Lead optimization pharmacophore definition and 3d searches. Drug Discov. Today, Technol,... 

H atom addition, protonation state, active site definition, His tautomers, structural water, pharmacophore definition etc. 

Langer, T. Wolber, G. Pharmacophore definition and 3D searches. Drug Discov. Today 2004, 1 (3), 203-207. 

Tab. 4.1 Examples of commonly defined functional group equivalences and the corresponding pharmacophoric definition.

Fig. 4.2 Catalyst feature definition applied to a simple molecule, illustrating the inclusion of receptor site-points in the pharmacophore definition.

Pharmacophore Definition Triplets fingerprints = PDT fingerprints substructure descriptors (O pharmacophore-based descriptors)... 

PDT fingerprints (or Pharmacophore Definition Triplets fingerprints) are 3-point pharmacophore vectorial descriptors, where each bit is set to one or zero, depending on the presence or absence of a specific combination of three pharmacophoric points and three geometric distances [Matter and Potter, 1999]. 

Beusen DD, Marshall GR. Pharmacophore definition using the active analog approach. In Giiner O, ed. Pharmacophore Perception, Development and Use in Drug Design. La Jolla International University Line, 2000 21-45. 

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