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Scaffold hopping in medicinal chemistry / edited by Nathan Brown.

Contributor(s): Material type: TextTextSeries: Methods and principles in medicinal chemistry ; v. 58.Publisher: Weinheim, Germany : Wiley-VCH Verlag GmbH & Co., KGaA, 2013Copyright date: ©2014Description: 1 online resource (326 pages) : illustrations (some color)Content type:
  • text
Media type:
  • computer
Carrier type:
  • online resource
ISBN:
  • 9783527665174
  • 352766517X
  • 9783527665167
  • 3527665161
  • 9783527665150
  • 3527665153
  • 9783527665143
  • 3527665145
  • 9781306091008
  • 1306091004
Subject(s): Genre/Form: Additional physical formats: Print version:: No titleDDC classification:
  • 615.1/9 23
  • 615.1 615.190076
LOC classification:
  • RS403
  • QV745
Online resources:
Contents:
Scaffolds: identification, representation diversity, and navigation -- Identifying and representing scaffolds -- Markush structures and chemical patents -- Scaffold diversity in medicinal chemistry space -- Scaffold mining of publicly available compound data -- Exploring virtual scaffold spaces -- Scaffold-hopping methods -- Similarity-based scaffold hopping using 2D fingerprints -- CATS for scaffold hopping in medicinal chemistry -- Reduced graphs -- Feature trees -- Feature point pharmacophores (FEPOPS) -- Three-dimensional scaffold replacement methods -- Spherical harmonic molecular surfaces (ParaSurf and ParaFit) -- The XED force field and spark -- Molecular interaction fingerprints -- SkelGen -- Case Studies -- Case study 1: scaffold hopping for T-type calcium channel and glycine transporter type inhibitors -- Case study 2: bioisosteric replacements for the neurokinin receptor (NK1R) -- Case study 3: fragment hopping to design highly potent and selective neuronal nitric oxide synthase inhibitors.
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Includes bibliographical references and index.

Scaffolds: identification, representation diversity, and navigation -- Identifying and representing scaffolds -- Markush structures and chemical patents -- Scaffold diversity in medicinal chemistry space -- Scaffold mining of publicly available compound data -- Exploring virtual scaffold spaces -- Scaffold-hopping methods -- Similarity-based scaffold hopping using 2D fingerprints -- CATS for scaffold hopping in medicinal chemistry -- Reduced graphs -- Feature trees -- Feature point pharmacophores (FEPOPS) -- Three-dimensional scaffold replacement methods -- Spherical harmonic molecular surfaces (ParaSurf and ParaFit) -- The XED force field and spark -- Molecular interaction fingerprints -- SkelGen -- Case Studies -- Case study 1: scaffold hopping for T-type calcium channel and glycine transporter type inhibitors -- Case study 2: bioisosteric replacements for the neurokinin receptor (NK1R) -- Case study 3: fragment hopping to design highly potent and selective neuronal nitric oxide synthase inhibitors.

Online resource; title from resource home page (ebrary, viewed on June 25, 2014).