Virtual Screening Techniques in Drug Discovery: Review and Recent Applications

被引：80

作者：

da Silva Rocha, Sheisi F. L. ^{[1
]}

Olanda, Carolina G. ^{[1
]}

Fokoue, Harold H. ^{[2
]}

Sant'Anna, Carlos M. R. ^{[1
,2
,3
]}

机构：

[1] Univ Fed Rural Rio de Janeiro, Inst Quim, Programa Posgrad Quim, Seropedica, Brazil

[2] Univ Fed Rio de Janeiro, Lab Avaliacao & Sintese Substacias Bioat LASSBio, Rio De Janeiro, Brazil

[3] Univ Fed Rural Rio de Janeiro, Dept Quim Fundamental, Inst Quim, Rodovia BR 465,Km 07, BR-23890000 Seropedica, RJ, Brazil

来源：

CURRENT TOPICS IN MEDICINAL CHEMISTRY | 2019年 / 19卷 / 19期

关键词：

Ligand based virtual screening; Structure based virtual screening; Virtual libraries; Drug design; Database filtering; Model validation; FINGERPRINT SIMILARITY SEARCH; MOLECULAR DOCKING; MEDICINAL CHEMISTRY; PHARMACOPHORE MODELS; LIBRARY DESIGN; CHEMICAL SPACE; BINDING-SITE; LARGE-SCALE; DATABASE; INHIBITORS;

D O I：

10.2174/1568026619666190816101948

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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, structure-based and ligand-based VS techniques, as well as to present recent cases where this strategy was successfully applied.

引用

页码：1751 / 1767

页数：17

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