Virtual screening strategies in drug design – methods and applications

  • Bielska E
  • Lucas X
  • Czerwoniec A
 et al. 
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Abstract

Virtual screening (VS) overcomes the limitations of traditional high-throughput screening (HTS) by applying com-puter-based methods in drug discovery. VS takes advantage of fast algorithms to filter chemical space and success-fully select potential drug candidates. A key aspect in structure-based VS is the sampling of ligand-receptor con-formations 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 structure-based (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.

Author-supplied keywords

  • drug design
  • drug discovery
  • high-throughput virtual screening
  • ligand-based
  • pharmacophore
  • protein-ligand docking
  • receptor-based
  • similarity searches

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Authors

  • Ewa Bielska

  • Xavier Lucas

  • Anna Czerwoniec

  • Joanna M Kasprzak

  • Katarzyna H Kaminska

  • Janusz M Bujnicki

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