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LBVS methods use compound information to predict activity, which measure the similarity of the compounds in the library to reference compounds that are active towards a target of interest. 2D or 3D chemical structures or molecular descriptors of the known actives are used to retrieve other (‘similar”) compounds of interest in a database using different types of similarity measures or by seeking a common substructure or pharmacophore between the query molecules and the scanned libraries. LBVS has the significant advantages over other virtual screening approaches because it does not involve macromolecules in the calculations and requires no prior knowledge of active ligands. It is chosen as one of the most popular approaches for drug discovery and lead optimization especially when three-dimensional structures of potential drug targets are not available.

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