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Lead Discovery Using Virtual Screening

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

Abstract

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.

Keywords

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

Abbreviations

ADME

Absorption, distribution, metabolism, excretion

FBVS

Fragment-based virtual screening

LBVS

Ligand-based virtual screening

PHBVS

Pharmacophore-based virtual screening

SBVS

(Protein) Structure-based virtual screening

SSR

Selection to superset ratio

TMVS

Text-mining based virtual screening

VS

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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