Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


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

Author(s): Philip Prathipati, Anshuman Dixit, Anil K. Saxena.


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.

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

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Article Details

Year: 2007
Page: [133 - 148]
Pages: 16
DOI: 10.2174/157340907780809516
Price: $58