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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...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | |
| 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: | |
| Acceso en línea: | Texto completo |
MARC
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| 245 | 0 | 0 | |a Scaffold hopping in medicinal chemistry / |c edited by Nathan Brown. |
| 264 | 1 | |a Weinheim, Germany : |b Wiley-VCH Verlag GmbH & Co., KGaA, |c 2013. | |
| 264 | 4 | |c ©2014 | |
| 300 | |a 1 online resource (326 pages) : |b illustrations (some color) | ||
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| 490 | 1 | |a Methods and principles in medicinal chemistry ; |v volume 58 | |
| 504 | |a Includes bibliographical references and index. | ||
| 505 | 0 | |a 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. | |
| 588 | 0 | |a Online resource; title from resource home page (ebrary, viewed on June 25, 2014). | |
| 520 | |a 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, diversity and representation, and their importance for finding new chemical entities. The following part describes the most common tools and methods for scaffold hopping, whether topological, shape-based or structure-based. Methods such as CATS, Feature Trees, Feature Point Pharmacophores (FEPOPS), and S. | ||
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| 650 | 2 | |a Chemistry, Pharmaceutical | |
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| 700 | 1 | |a Brown, Nathan |c (Medicinal chemist) |1 https://id.oclc.org/worldcat/entity/E39PCjHjQf8Qv843GxwcVdHV4q | |
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| 830 | 0 | |a Methods and principles in medicinal chemistry ; |v v. 58. | |
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