Virtual screening (VS) techniques are well-established tools in the modern drug discovery process, mainly
used for hit finding in drug discovery. The availability of knowledge of structural information, which includes an increasing
number of 3D protein structures and the readiness of free databases of commercially available smallmolecules,
provides a broad platform for VS. This review summarizes the current developments in VS regarding
chemical databases and highlights the achievements as well as the challenges with an emphasis on a recent example of
the successful application for the identification of new hits for sterol 14α-demethylase (CYP51) of Trypanosoma cruzi.
Keywords: Drug design, lead discovery, ligand-based, machine learning, pharmacophore model, performance evaluation,
structure-based, virtual screening.
Rights & PermissionsPrintExport