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High-throughput virtual screening for drug discovery in parallel.

Leticia M Toledo-Sherman1, Deqi Chen

  • 1MDS Proteomics, 550 Boston Avenue, Medford, MA 02155, USA. Ltoledo@mdsp.com

Current Opinion in Drug Discovery & Development
|June 13, 2002
PubMed
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Virtual screening (VS) is revolutionizing drug discovery by enabling in silico filtering of compounds. This review highlights high-throughput VS methods for parallel drug discovery platforms and multi-target docking strategies.

Area of Science:

  • Computational chemistry and drug discovery.

Background:

  • Genomics and proteomics initiatives are rapidly increasing the number of potential drug targets.
  • Target family platforms are emerging to address multiple targets and therapeutic areas concurrently.
  • Virtual screening (VS) is crucial for in silico filtering and prioritizing compounds in drug discovery.

Purpose of the Study:

  • To provide an overview of the latest developments in virtual screening (VS) methodology.
  • To emphasize VS techniques suitable for high-throughput screening in parallel drug discovery platforms.
  • To review emerging examples of multi-target docking strategies.

Main Methods:

  • Structure-based docking and scoring methods are central to VS when target structures are available.
  • The review focuses on techniques adaptable to high-throughput VS.

Related Experiment Videos

  • Examples of docking across multiple targets are discussed.

    • Main Results:

    • Structure-based docking is highly effective for identifying bioactive molecules.
    • High-throughput VS techniques are essential for modern parallel drug discovery platforms.
    • Multi-target docking is an emerging area with early literature examples.

    Conclusions:

    • Virtual screening, particularly structure-based docking, is becoming a cornerstone of modern drug discovery.
    • Advancements in VS are critical for efficient parallel drug discovery platforms.
    • The development and application of multi-target docking methods are expected to grow.