As of March 22, 2011, there are 71,955 structures reported in RCSB Protein Data
Bank (http://www.rcsb.org/pdb/home/home.do;jsessionid) and they are available
to use for the scientific community , and the number of the reported
macromolecules has been continuously increasing. On the other hand, free
structure data bases, in which thousands of small molecules are accumulated and
classified in terms of physico-chemical properties, have been made available in
public. One of the notable examples is
ZINC(http://zinc.docking.org/index.shtml). Based on these trends, we have been
performing high-throughput virtual screening of small molecules against
macromolecules such as protein tyrosine kinase, α-glycosidase, β-secretase, and
cyclooxygenase, in order to aid in drug design and drug discovery.