Scaffold hopping in medicinal chemistry /
Scaffold hopping in medicinal chemistry /
edited by Nathan Brown.
- 1 online resource (326 pages) : illustrations (some color).
- Methods and principles in medicinal chemistry ; volume 58 .
- Methods and principles in medicinal chemistry ; v. 58. .
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.
9783527665174 352766517X 9783527665167 3527665161 9783527665150 3527665153 9783527665143 3527665145 9781306091008 1306091004
540351 MIL
Pharmaceutical chemistry.
Chemistry, Pharmaceutical--methods.
Drug Design.
Pharmaceutical Preparations--chemistry.
Drug Evaluation, Preclinical--methods.
Databases, Factual.
MEDICAL--Pharmacology.
Pharmaceutical chemistry.
Electronic books.
Electronic books.
RS403 QV745
615.1/9 615.1 615.190076
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.
9783527665174 352766517X 9783527665167 3527665161 9783527665150 3527665153 9783527665143 3527665145 9781306091008 1306091004
540351 MIL
Pharmaceutical chemistry.
Chemistry, Pharmaceutical--methods.
Drug Design.
Pharmaceutical Preparations--chemistry.
Drug Evaluation, Preclinical--methods.
Databases, Factual.
MEDICAL--Pharmacology.
Pharmaceutical chemistry.
Electronic books.
Electronic books.
RS403 QV745
615.1/9 615.1 615.190076