Combining ligand-based and structure-based drug design in the virtual screening arena

Abstract

The aim of virtual high-throughput screening is the identification of biologically relevant molecules among either tangible or virtual (large) collections of compounds. Likewise, high-throughput screening (HTS) and high-throughput virtual screening (HTVS) methods are becoming very important within the drug discovery process. HTVS methods can be categorised as either ‘ligand-based’ or ‘structure-based’ depending on if a direct knowledge of the three-dimensional target structure is required. A summary of the most promising computational approaches is reviewed. Advantages and shortcomings of the methodology are also discussed.

Keywords::

• drug discovery
• integrated computational approaches
• ligand-based virtual screening
• structure-based virtual screening

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