Molecular docking and structure-based virtual screening
Chenzhong Liao, Megan L. Peach, Risheng Yao, Marc C. Nicklaus · 2013
The goal of drug discovery is to find chemical compounds that have a specific biological effect. One of the main techniques used today in drug discovery is high-throughput screening, in which automated assays are used to test large databases of thousands, if not millions, of chemical compounds for a desired biological activity. This is an expensive technique and requires a substantial investment in infrastructure and assay development. The idea behind virtual screening is to first test compounds computationally in order to reduce the number of compounds that need to be screened experimentally [1,2], thus reducing the time and cost of physical experiments. Owing to their respective strengths and weaknesses for drug discovery, high-throughput screening and virtual screening are often seen as complementary to each other [3].