Scaffold hopping in medicinal chemistry / edited by Nathan Brown.
Material type: TextSeries: 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
- computer
- online resource
- 9783527665174
- 352766517X
- 9783527665167
- 3527665161
- 9783527665150
- 3527665153
- 9783527665143
- 3527665145
- 9781306091008
- 1306091004
- 615.1/9 23
- 615.1 615.190076
- RS403
- QV745
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).