Ligand Based Virtual Screening LBVS

In the case of ligand based virtual screening, ligands can be compared to each other similarly to the comparison between ligands and a protein structure. 

If the target of the ligands under investigation is known, another possible approach is to compare ligands using the shape of the protein as a shape constraint and features in the protein cavity as additional constraints. As in the case of structure based virtual screening, keywords are used such as regions to define a sphere within which each pharmacophore needs to have at least one point, and the selection of a particular probe. 

Ligand based virtual screening has been performed with FLAP on an in-house project at Pfizer, Sandwich Laboratories. For reasons of confidentiality we cannot disclose details of the structures for the project. Both active ligands and receptor structures were available. 

Seven different pharmacophores were built in FLAP representing different series of ligands active against the same target. The virtual screening was carried 

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