Practical Considerations on Virtual Screening

There is no standard procedure for structure- or ligand-based virtual screening. Every prospective application requires understanding and tuning of key parameters. AH 

The second step comprises similarity searches from known ligands using 2-D descriptors like fingerprints, topological descriptors like atom-pair fingerprints. 

These applications of virtual screening filters and methods with increased complexity are dependent on the stage at which they are used in the virtual screening work flow. 

A sequential process should always be set up to focus the compound set, as much as possible, for time-consuming investigations like flexible docking. 

Furet et al. described the discovery of a novel, potent and selective kinase CK2 inhibitor by a high-throughput docking protocol [250]. A large subset of the Novartis corporate database with 400 000 compounds was flexibly docked using DOCK 4.01 [93, 117] 

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