Virtual Screening An Effective Tool for Lead Structure Discovery

Authors: Langer, T.; Hoffmann, R.D.

Source: Current Pharmaceutical Design, Volume 7, Number 7, 1 May 2001 , pp. 509-527(19)

Publisher: Bentham Science Publishers

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Abstract:

Different methods of virtual screening as a tool for lead structure discovery are described. They range from structure based docking procedures to ligand based methods such as the chemical features based pharmacophore hypothesis approach. A review on several successful applications of virtual screening is given. Different approaches have been described to derive pharmacophore models, which were subsequently used for 3D database searching. The studies so far published cover a wide range of pharmacological applications. The results hereby obtained clearly indicate that focused assessment of corporate databases by virtual screening using well validated pharmacophore models yield to a significant improvement in lead structure determination compared to high throughput screening.

Keywords: Virtual Screening; pharmacophore hypothesis approach; computer aided drug; virtual screening; hydrogen bond donors; Integrase Inhibitors; blood brain barrier; embryonic development; hydrophobic centres; SAR approach; Multi Drug Resistance