Targeting Libraries by Virtual Screening

The application of computational algorithms for compound filtering and clustering is routinely used to eliminate undesired structures on the basis of chemically reactive fimctionalities, predicted liabilities (e.g., frequent hitters, hERG, cyp450 and so forth), or druglike properties. Computational methods are also used to group compoimds on 

For the generation of targeted libraries, similarity algorithms are useful for computationally screening virtual libraries. Since the number of structures available from such libraries is beyond practical limits, the tools and strategies to be applied for computational screening often differ from the ones used for physically available 

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