Virtual screening strategies in drug design – methods and applications

Ewa Bielska, Xavier Lucas, Anna Czerwoniec, Joanna M. Kasprzak, Katarzyna H. Kaminska, Janusz M. Bujnicki (Lead / Corresponding author)

Research output: Contribution to journalReview articlepeer-review

47 Citations (Scopus)
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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.
Original languageEnglish
Pages (from-to)249-264
Number of pages16
Issue number3
Publication statusPublished - 2011


  • High-throughput virtual screening
  • Drug design
  • Drug discovery
  • Ligand-based
  • Similarity searches
  • Pharmacophore
  • Receptor-based
  • Protein-ligand docking


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