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Virtual Screening Techniques in Drug Discovery: Review and Recent Applications

[ Vol. 19 , Issue. 19 ]

Author(s):

Sheisi F.L. da Silva Rocha, Carolina G. Olanda, Harold H. Fokoue and Carlos M.R. Sant'Anna*   Pages 1751 - 1767 ( 17 )

Abstract:


The discovery of bioactive molecules is an expensive and time-consuming process and new strategies are continuously searched for in order to optimize this process. Virtual Screening (VS) is one of the recent strategies that has been explored for the identification of candidate bioactive molecules. The number of new techniques and software that can be applied in this strategy has grown considerably in recent years, so, before their use, it is necessary to understand the basics an also the limitations behind each one to get the most out of them. It is also necessary to assess the real contributions of this strategy so that more significant progress can be made in the future. In this context, this review aims to discuss some important points related to VS, including the use of virtual ligand and biotarget libraries, structurebased and ligand-based VS techniques, as well as to present recent cases where this strategy was successfully applied.

Keywords:

Ligand based virtual screening, Structure based virtual screening, Virtual libraries, Drug design, Database filtering, Model validation.

Affiliation:

Programa de Pos-Graduacao em Quimica, Instituto de Quimica, Universidade Federal Rural do Rio de Janeiro, Seropedica, Programa de Pos-Graduacao em Quimica, Instituto de Quimica, Universidade Federal Rural do Rio de Janeiro, Seropedica, Laboratorio de Avaliacao e Síntese de Substancias Bioativas (LASSBio), Universidade Federal do Rio de Janeiro, Rio de Janeiro, Programa de Pos-Graduacao em Quimica, Instituto de Quimica, Universidade Federal Rural do Rio de Janeiro, Seropedica

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