Structure Based Virtual Screening SBVS

The FLAP program can identify the pharmacophores that are in common between a ligand and a putative active site on-the-fly . First, the protein pharmacophores are generated and recorded together with the shape of the cavity. 

hydrogen bond donor-acceptor centers (OH or 01 type in GRID) and shape (H type in GRID)). There is always the opportunity for the user to customize the selection of the probes, especially in the case where a known interaction between the target and a given is of particular interest. 

The structure based virtual screening process includes also the use of some keywords. With these keywords FLAP fdters out matches and keeps them only if they make sense in terms of binding site shape. FLAP can also allow additional binding site volume (cavity expansion, useful when the protein structure under investigation is an homology model) and with the use of regions (definition of a sphere within each pharmacophore needs to have at least one point) or selection of a probe (enforcing a particular feature to be present in the calculated pharmacophores) certain constraints can also be added. 

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PF1BVS Pharmacophore-based virtual screening SBVS (Protein) Structure-based virtual screening... 

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