Virtual and High-Throughput Screening

However, there are other areas where HTS and LBVS also complement each other. Computational screening is often applied to reevaluate screening libraries for compounds that are similar to attractive HTS hits in order to select candidates from the library (or other compound collections) for retesting. Furthermore, LEVS approaches are well suited to focus secondary libraries on selected active compounds. In this case, sets of similar molecules are identified in vendor or other compound sources in order to assemble moderately sized focused libraries for hit expansion. 

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Bajorath, J. Integration of virtual and high throughput screening. Nat Rev Drug Discov 2002 1 882-94. 

McGovern, S. L., Caselli, E., Grigorieff, N., Shoichet, B. K. A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. J. Med. Chem. 2002, 45, 1712-1722. 

Bohm, H.-J. and Schneider, G. (Eds.). Virtual Screening for Bioactive Molecules. Wiley-VCH, Weinheim, 2000. Bajorath, J. Integration of virtual and high throughput screening. Nat. Rev. Drug Disc. 2002, 3, 882-894. 

Grigorieff, N., Shoichet, B.K. A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening. 

McGovern SL, Caselli E, Grigorieff N, and Shoichet BK. A Common Mechanism Underlying Promiscuous Inhibitors from Virtual and High-Throughput Screening./Med C/tem 2002 45 1712-1722. 

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