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www.profacgen.com/computer-aided-drug-design.htm
The most fundamental goal in the drug design process is to determine whether a given compound will bind to a target protein and if so how strongly. Rapid developments in the fields of combinatorial chemistry and high-throughput screening (HTS) technologies have enabled large libraries of compounds to be synthesized and screened. However, synthesizing a large number of compounds is expensive and the subsequent screening experiment can still be time-consuming. As a result, computational methods are gaining increasing popularity in drug discovery. Virtual screening (VS) represents a powerful alternative strategy for identifying hit molecules from a set of compounds in a relatively short period of time, which has already become a crucial step in early-stage drug discovery.