![]() ![]() ![]() In its current iteration, AutoDock 4.2's (AD4) default search function is a Lamarkian Genetic Algorithm (LGA), a hybrid genetic algorithm with local optimization that uses a parameterized free-energy scoring function to estimate binding energy. This work is focused on AutoDock's most recent major version, AutoDock 4.2. Of those five packages the most widely cited is AutoDock, which has been successfully used in a number of virtual screens and in the development of the HIV integrase inhibitor raltegravir. There are a large number of software packages for conducting the molecular docking simulations used in virtual screening, with the open-source packages AutoDock and DOCK, and the commercial packages GOLD, FlexX and ICM, among the most popular. Although high-throughput biochemical screening is still the predominant technique for lead compound discovery, the success of in silico screening in identifying drug leads has led to the growing use of virtual screening as a complement to traditional empirical methods. Virtual screening, the use of computers to predict the binding of libraries of small molecules to known target structures, is an increasingly important component of the drug discovery process. ![]()
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