In silico virtual screening approaches for anti-viral drug discovery

Manuela S Murgueitio; Marcel Bermudez; Jérémie Mortier; Gerhard Wolber

doi:10.1016/j.ddtec.2012.07.009

In silico virtual screening approaches for anti-viral drug discovery

Drug Discov Today Technol. 2012 Autumn;9(3):e219-25. doi: 10.1016/j.ddtec.2012.07.009.

Authors

Manuela S Murgueitio¹, Marcel Bermudez¹, Jérémie Mortier¹, Gerhard Wolber²

Affiliations

¹ Freie Universität Berlin, Institute of Pharmacy, Department Pharmaceutical Chemistry, Koenigin-Luise-Str. 2, 14195 Berlin, Germany.
² Freie Universität Berlin, Institute of Pharmacy, Department Pharmaceutical Chemistry, Koenigin-Luise-Str. 2, 14195 Berlin, Germany. Electronic address:gerhard.wolber@fu-berlin.de.

Abstract

Despite the considerable advances in medical and pharmaceutical research during the past years, diseases caused by viruses have remained a major burden to public health. Virtual in silico screening has repeatedly proven to be useful to meet the special challenges of antiviral drug discovery. Large virtual compound libraries are filtered by different computational screening methods such as docking, ligand-based similarity searches or pharmacophore-based screening, reducing the number of candidate molecules to a smaller set of promising candidates that are then tested biologically. This rational approach makes the drug discovery process more goal-oriented and saves resources in terms of time and money. In this review we discuss how different virtual screening techniques can be applied to antiviral drug discovery, present recent success stories in this field and finally address the main differences between the methods.: