Virtual screening methods Scoring functions

Practically all virtual screening procedures rely at least in part on some numerical optimization, be it an optimization of overlap (as in many alignment programs) [81-90], the generation of energetically favorable conformations of a molecule (for example CONCORD ]91] and CORINA [92]), or the relaxation of a compound in complex with the protein (for example [93-97]). The particular virtual screening problem as a whole may be solved this way. Once a decent scoring function is defined, numerical methods... 

Smith, R., Hubbard, R.E., Gschwend, D.A., Leach, A.R., and Good, A.C. Analysis and optimization of stmcture-based virtual screening protocols (3). New methods and old problems in scoring function design. 

Attention is also paid to recent methods dedicated to virtual screening of libraries of molecules, such as cell-based methods, property filters, and scoring functions. 

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