Application of Virtual Screening

Virtual screening allows the scope of screening to be extended to external databases. When this is done, increasingly diverse hits can be identified. The application of virtual. screening techniques before or in parallel with HTS hclp.s to reduce the assay-to-lcad attrition rate observed from HTS. In addition, virtual screening is faster and less expensive than experimental synthesis and biological testing. 

Pirard B, Brendel J, Peukert S. The discovery of Kvl.5 blockers as a case study for the application of virtual screening approaches. J Chem Inf Model 2005 45 477-85. 

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. 

Hou TJ, Xu XJ. Recent development and application of virtual screening in drug discovery an overview. Curr Pharm Des 2004 10 1011-1033. 

The other important aspect is the reliability of retrospective validations. Careful validations are critical to ascertain whether a proposed virtual screening technique will perform well when applied prospectively. This requires benchmarks that mimic key features of prospective virtual screens, including database size and the number of putative hits that can be tested in vitro. Unfortunately, our ability to generate retrospective tests that accurately capture the difficulty of prospective applications of virtual screening methods is still very limited [20]. Furthermore, the virtual lack of blind tests has contributed to the overfitting of current retrospective benchmarks by virtual screening techniques and thus to an overestimation of their prospective performance [25]. Regrettably, retrospective validations that do not address the... 

---