Scaffold hopping in medicinal chemistry /

This first systematic treatment of the concept and practice of scaffold hopping shows the tricks of the trade and provides invaluable guidance for the reader's own projects. The first section serves as an introduction to the topic by describing the concept of scaffolds, their discovery, diversi...

Descripción completa

Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Brown, Nathan (Medicinal chemist)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Weinheim, Germany : Wiley-VCH Verlag GmbH & Co., KGaA, 2013.
Colección:Methods and principles in medicinal chemistry ; v. 58.
Temas:
Pharmaceutical chemistry.
Drugs > Design.
Chemistry, Pharmaceutical > methods
Drug Design
Chemistry, Pharmaceutical
Pharmaceutical Preparations > chemistry
Drug Evaluation, Preclinical > methods
Databases, Factual
Chimie pharmaceutique.
Médicaments > Conception.
MEDICAL > Pharmacology.
Drugs > Design
Pharmaceutical chemistry
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 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.

Ejemplares similares