Scaffold hopping in medicinal chemistry / [electronic resource]
by Brown, Nathan (Medicinal chemist).
Material type:
BookSeries: Methods and principles in medicinal chemistry: v. 58.Publisher: Weinheim, Germany : Wiley-VCH Verlag GmbH & Co., KGaA, 2013.Description: 1 online resource (326 pages) : illustrations (some color).ISBN: 9783527665174; 352766517X; 9783527665167; 3527665161; 9783527665150; 3527665153; 9783527665143; 3527665145; 9781306091008; 1306091004.Subject(s): Pharmaceutical chemistry | Chemistry, Pharmaceutical -- methods | Drug Design | Pharmaceutical Preparations -- chemistry | Drug Evaluation, Preclinical -- methods | Databases, Factual | MEDICAL -- Pharmacology | Pharmaceutical chemistry | Electronic books | Electronic booksOnline resources: Wiley Online Library 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).
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