title: Virtual screening strategies in medicinal chemistry: the state of the art and current challenges.
abstract: 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.
authors.forename: Rodolpho C
authors.initials: RC
authors.lastname: Braga
authors.forename: Vinicius M
authors.initials: VM
authors.lastname: Alves
authors.forename: Arthur C
authors.initials: AC
authors.lastname: Silva
authors.forename: Marilia N
authors.initials: MN
authors.lastname: Nascimento
authors.forename: Flavia C
authors.initials: FC
authors.lastname: Silva
authors.forename: Luciano M
authors.initials: LM
authors.lastname: Liao
authors.affiliation: LabMol, Faculdade de Farmacia, Universidade Federal de Goias, Rua 240, Qd.87, Setor Leste Universitario, Goiania - GO 74605-510, Brazil. carolina@ufg.br.
authors.forename: Carolina H
authors.initials: CH
authors.lastname: Andrade
mesh_terms: D058888:14-alpha Demethylase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D000818:Animals; D002626:Chemistry, Pharmaceutical; D004353:Drug Evaluation, Preclinical; D006801:Humans; D058886:Sterol 14-Demethylase / Q000378:metabolism*; D014349:Trypanosoma cruzi / Q000201:enzymology
chemical_list: D058888:14-alpha Demethylase Inhibitors; D058886:Sterol 14-Demethylase