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3/2011
vol. 92
abstract:
REVIEW PAPER
Virtual screening strategies in drug design
– methods and applications
BioTechnologia vol. 92(3) C pp. 249-264 C 2011
Online publish date: 2014/10/28
PlumX metrics:
Virtual screening (VS) overcomes the limitations of traditional high-throughput screening (HTS) by applying computer-
based methods in drug discovery. VS takes advantage of fast algorithms to filter chemical space and successfully
select potential drug candidates. A key aspect in structure-based VS is the sampling of ligand-receptor conformations
and the evaluation of these poses to predict near-native binding modes. The development of fast and
accurate algorithms during the last few years has allowed VS to become an important tool in drug discovery and
design. Herein, an overview of widely used ligand-based (e.g., similarity, pharmacophore searches) and structurebased
(protein-ligand docking) VS methods is discussed. Their strengths and limitations are described, along with
many successful stories. This review not only serves as an introductory guide for inexperienced VS users but also
presents a general overview of the current state and scope of these powerful tools.
keywords:
high-throughput virtual screening, drug design, drug discovery, ligand-based, similarity searches,
pharmacophore, receptor-based, protein-ligand docking
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