ABSTRACT
Virtual screening (VS) techniques can be considered as “in silico” analogues of in vitro HTS technologies. After defining the target, VS also requires development and optimization of the affinity prediction technique (i.e., the in silico analogue of the assay). Screening library is preprocessed before using in VS. The screening process itself is performed in the computer memory and should therefore be fully automated while generating data similar to HTS datasets. This entry summarizes the conceptual and technical background of several approaches to virtual screening, provides case studies for supporting practical applications and collects success stories to illustrate capabilities.
