Critical assessment of the automated AutoDock as a new docking tool for virtual screening.
The possibility of working in virtual reality environments provides benefits and cost reductions, since it allows virtual screening in an interactive and intuitive way.
Some complementary research including biology-oriented chemical synthesis of screening compounds and virtual screening may also be conducted to improve the screening success likelihood.
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.
The aim of virtual screening is to identify molecules of novel chemical structure that bind to the macromolecular target of interest.
ZINC - a free database of commercially-available compounds for virtual screening.
Brutus - a similarity analysis tool for ligand-based virtual screening.
The program, which can also be set to run continually, uses "virtual screening" to find possible interactions between molecules and target proteins, i.e. a drug.
Furthermore pharmacophore models can be used to identify through denovo design or virtual screening novel ligands that will bind to the same receptor.
