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Recent improvements in flexible docking technology may lead to a bigger role for computational methods in lead discovery.
 

Summary: 375
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.
Addresses
*Department of Molecular Biology, The Scripps Research Institute,
10550 North Torrey Pines, TCP-28, La Jolla, CA 92037, USA;
e-mail: abagyan@scripps.edu
Molsoft, 3366 Torrey Pines Court, La Jolla, CA 92037, USA
Current Opinion in Chemical Biology 2001, 5:375382
1367-5931/01/$ -- see front matter
2001 Elsevier Science Ltd. All rights reserved.
Abbreviations
ACD Available Chemicals Directory
ER estrogen receptor
HTS high-throughput screening

  

Source: Abagyan, Ruben - School of Pharmacy and Pharmaceutical Sciences, University of California at San Diego

 

Collections: Biology and Medicine