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The traditionally methods of lead drug discovery involved chemically synthesis and experimentally testing of individual drug-like molecules in a diverse compound library (Dimasi et al. 1991). The associated generation time and technical complexity for such massive experimental testing is highly costly. Furthermore, with the rapid accumulation of high-resolution crystal protein structures and the continual advance in docking technology, high-throughput molecular docking has become a prominent alternative to rational lead discovery (Lyne 2002).
As a structural docking technology, VLS requires a high-resolution macromolecule structure with a defined binding pocket...
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