Home >> Current Computer - Aided Drug Design, Volume 4, Number 3

Combining Ligand- and Structure-Based Methods in Drug Design Projects

Authors: Sperandio, Olivier; Miteva, Maria A.; Villoutreix, Bruno O.

Source: Current Computer - Aided Drug Design, Volume 4, Number 3, September 2008 , pp. 250-258(9)

Publisher: Bentham Science Publishers

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Abstract:

In today's drug discovery projects, the use of virtual screening tools, either ligand-based or structure-based techniques, is gaining momentum. Taken separately, these techniques obviously present some genuine advantages on some specific tasks, for example and for a given target, it is possible to explore the local variation of the chemical space in terms of structure activity relationship (SAR), or to sample the pharmaco-topological profile of potential hit molecules in a target structure driven manner (docking). Thus, while inherent limits are associated with each of these screening techniques that are not about to be easily solved, their combination in a hybrid protocol can help to balance these limitations and capitalize on their mutual strengths. Here we review some recent studies integrating ligand- and structure-based screening protocols, and show how this concept directly benefits the quality of the hit molecules.

More about this publication?
  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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