Lead Discovery Using Virtual Screening

  • Jack Andrew Bikker
  • Lakshmi S. NarasimhanEmail author
Part of the Topics in Medicinal Chemistry book series (TMC, volume 5)


The practice of virtual screening (VS) to identify chemical leads to known or novel targets is becoming a core function of the computational chemist within industry. By employing a range of techniques, when attempting to identify compounds with activity against a biological target, a small focused subset of a larger collection of compounds can be identified and tested, often with results much better than selecting a similar number of compounds at random. We will review the key methods available, their relative success, and provide practical insights into best practices and key gaps. We will also argue that the capability of VS methods has grown to a point where fuller integration with experimental methods, including HTS, could increase the effectiveness of both.


VS Virtual Screening Lead discovery lead HTS Pharmacophore-Based Structure-Based Fragment-based Ligand-based Docking Scoring hybrid workflows VS strategy Benchmarking VS 



Absorption, distribution, metabolism, excretion


Fragment-based virtual screening


Ligand-based virtual screening


Pharmacophore-based virtual screening


(Protein) Structure-based virtual screening


Selection to superset ratio


Text-mining based virtual screening


Virtual screening


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Copyright information

© Springer-Verlag Berlin Heidelberg 2009

Authors and Affiliations

  1. 1.Department of Chemistry and Screening SciencesWyeth ResearchPearl RiverUSA
  2. 2.Pfizer Global Research and DevelopmentLa Jolla LaboratoriesLa JollaUSA

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