Screen LibraryScaffold hopping in medicinal chemistry /
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| Group Author: | |
|---|---|
| Published: |
Wiley-VCH Verlag GmbH & Co., KGaA,
|
| Publisher Address: | Weinheim, Germany : |
| Publication Dates: |
2013. ©2014 |
| Literature type: | eBook |
| Language: | English |
| Series: |
Methods and principles in medicinal chemistry ;
volume 58 |
| Subjects: | |
| Online Access: |
http://onlinelibrary.wiley.com/book/10.1002/9783527665143 |
| Carrier Form: | 1 online resource (326 pages) : illustrations (some color). |
| Bibliography: | Includes bibliographical references and index. |
| ISBN: |
9783527665174 352766517X 9783527665167 3527665161 9783527665150 3527665153 9783527665143 3527665145 9781306091008 1306091004 |
| Index Number: | RS403 |
| CLC: | R914 |
| Contents: | 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. |