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Computer-Aided Drug Design: Integration of Structure-Based and Ligand-Based Approaches in Drug Design

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In silico high throughput screens provide an efficient (time and money) and effective (with comparable or better accuracy) alternatives in comparison to their experimental counterparts, and hence is of enormous interest to drug discovery research. However the assessment of a variety of virtual screening techniques ranging from simple fingerprint based similarity searching to the sophisticated docking algorithms reveals the inverse proportionality of the speed and accuracy of these algorithms, thus presenting a significant challenge, in enabling the use of computational tools to drug research. Some of the advantages and disadvantages of the structure-based (direct) and ligand-based (indirect) drug design techniques are typically discussed in terms of their requirements vis-a-vis the accuracy and time required for the analysis. The various integration strategies conceptualized to circumvent the above problems in the recent years are summarized with their merits and demerits.

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Keywords: Drug design; QSAR; docking; integration; ligand-based drug design; pharmacophore; structure-based drug design; virtual screening

Document Type: Research Article

Publication date: June 1, 2007

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  • 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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