Virtual Screening An Effective Tool for Lead Structure Discovery

Title: Virtual Screening An Effective Tool for Lead Structure Discovery

Volume: 7 Issue: 7

Author(s): T. Langer and R. D. Hoffmann

Affiliation:

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

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.

Cite this article as:

Langer T. and Hoffmann D. R., Virtual Screening An Effective Tool for Lead Structure Discovery, Current Pharmaceutical Design 2001; 7 (7) . https://dx.doi.org/10.2174/1381612013397861