Whereas computational methods for molecular design are well established in 
medicinal chemistry research, their application in the field of natural products 
is still not exhaustively explored. This article gives a short introduction into 
both the potential for the application of computer-assisted approaches, such as 
pharmacophore modelling, virtual screening, docking, and neural networking to 
efficiently access the bioactive metabolites, and the requirements and 
limitations related to this specific field. The challenge is which selection 
criteria and/or multiple filtering tools to apply for a target-oriented 
isolation of potentially bioactive secondary metabolites. Application examples 
are provided where in silico tools and classical methods used by natural product 
scientists are used in an effort to maximize their efficacy in drug discovery. 
Thus, integrated computer-assisted strategies may help to process the huge 
amount of available structural and biological information in a reasonably short 
time for a straightforward search of bioactive natural products.