technique used in drug discovery research. It
involves the rapid in silico assessment of large
libraries of chemical structures in order to
identify those structures which are most likely to
bind to a drug target, typically a protein receptor
or enzyme.
25,26 Virtual screening has become an
integral part of the drug discovery process.
Related to the more general and long
pursued concept of database searching, the
term "virtual screening" is relatively new.
Walters, et al. define virtual screening as
"automatically evaluating very large libraries of
compounds” using computer programs.