Scaffold hopping in medicinal chemistry /

• Άλλοι συγγραφείς: Brown, Nathan (Medicinal chemist)
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Weinheim, Germany : Wiley-VCH Verlag GmbH & Co., KGaA, 2013.
• Σειρά: Methods and principles in medicinal chemistry ; v. 58.
• Θέματα: Pharmaceutical chemistry.; Chemistry, Pharmaceutical > methods.; Drug Design.; Pharmaceutical Preparations > chemistry.; Drug Evaluation, Preclinical > methods.; Databases, Factual.; MEDICAL > Pharmacology.; Electronic books.

 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.