Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme. The aim of virtual screening is to identify molecules of novel chemical structure that bind to the macromolecular target of interest. Thus, success of a virtual screen is defined in terms of finding interesting new scaffolds rather than the total number of hits. Interpretations of virtual screening accuracy should therefore be considered with caution. Low hit rates of interesting scaffolds are clearly preferable over high hit rates of already known scaffolds.VS techniques are usually classified as Structure-based VS (SBVS) and Ligand-based VS (LBVS).We present here BRUSELAS, a web server to carry out LBVS experiments whose software architecture is:
- a) Modular: it is split into components which can be overwritten and customized.
- b) Scalable: new compounds and algorithms are easily integrable.
- c) Generic: can be applied to different scopes through a wide set of parameters.
- d) Customizable: a set of options are supplied to customize experiments.
The server is open to all users. Registration is not necessary, and a detailed report with the prediction results are sent to the user by email.
CLICK HERE TO ACCESS THE SERVER