FLAP Theory

For a small molecule as well as for a macromolecule the features are automatically identified. Then all the accessible geometries for all the combinations of four 

As stated before, in the FLAP software the pharmacophores for a ligand are defined in terms of atom types, which can interact with the receptor. The types of interaction are categorized as  

This approach allows the pharmacophore to be defined as 3- or 4-centers, thus forming a triangle or a tetrahedron. The shape probe is optional, but when selected, it allows a precise depiction of molecular shape in a protein cavity, or around ligand molecule(s). 

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Baroni, M., Crudani, G., Sdabola, S., Perrucdo, F. and Mason, J.S. (2007) A common reference framework for analyzing/comparing proteins and ligands FLAP theory and application. Journal of Chemical Information and Modeling, 47, 279-294. 

Baroni M, Cruciani G, Sciabola S et al (2007) A common reference framework for analyz-ing/comparrng proteins and ligands. Fingerprints for ligands and proteins (FLAP) theory and application. J Chem Inf Model 47 279-294... 

A common reference framework for analyzing/comparing proteins and ligands FLAP theory and application. Journal of Chemical Information and Modeling, 47, 279—294. 

The base theory underpinning TOPP is similar to the FLAP approach, previously described in this chapter. First, atoms in the molecules are classified by the GRID force field parametrization. In this way, atoms are described according... 

FLAP fingerprints (FLAP stands for Fingerprints for Ligands and Proteins) are vectorial descriptors encoding information about 3- and 4-point pharmacophores [Perruccio, Mason etal, 2006 Baroni, Crucianiet al, 2007]. The theory underpinning FLAP is similar to that of the TOPP descriptors. 

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