![]() Its default search function is based on Lamarckian Genetic Algorithm (LGA), a hybrid genetic algorithm with local optimization that uses a parameterized free-energy scoring function to estimate the binding energy. There is a wide range of software packages available for the conduct of molecular docking simulations like, AutoDock, GOLD, FlexX (Collignon et al., 2011).ĪutoDock 4.2 is the most recent version which has been widely used for virtual screening, due to its enhanced docking speed (Schames et al., 2004). Nowadays, the use of computers to predict the binding of libraries of small molecules to known target structures is an increasingly important component in the drug discovery process (Shoichet, 2004 Koppen, 2009). Drug design is an important tool in the field of medicinal chemistry where new compounds are synthesized by molecular or chemical manipulation of the lead moiety in order to produce highly active compounds with minimum steric effect (Cavasotto and Abagyan, 2004).
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