High-throughput docking for lead generation.
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.
Abagyan
R
R
Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines, TCP-28, La Jolla, CA 92037, USA. abagyan@scripps.edu
Totrov
M
M
D001665:Binding Sites; D015195:Drug Design