Author(s): Abagyan R, Totrov M
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Abstract Recent improvements in flexible docking technology may lead to a bigger role for computational methods in lead discovery. Although fast and accurate computational prediction of binding affinities for an arbitrary molecule is still beyond the limits of current methods, the docking and screening procedures can select small sets of likely lead candidates from large libraries of either commercially or synthetically available compounds.
This article was published in Curr Opin Chem Biol
and referenced in Journal of Pharmaceutical Care & Health Systems