Recent Advances in Scaffold Hopping

Scaffold hopping refers to the computer-aided search for active compounds containing different core structures, which is a topic of high interest in medicinal chemistry. Herein foundations and caveats of scaffold hopping approaches are discussed and recent methodological developments analyzed. Despi...

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Veröffentlicht in:Journal of medicinal chemistry 2017-02, Vol.60 (4), p.1238-1246
Hauptverfasser: Hu, Ye, Stumpfe, Dagmar, Bajorath, Jürgen
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container_title Journal of medicinal chemistry
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creator Hu, Ye
Stumpfe, Dagmar
Bajorath, Jürgen
description Scaffold hopping refers to the computer-aided search for active compounds containing different core structures, which is a topic of high interest in medicinal chemistry. Herein foundations and caveats of scaffold hopping approaches are discussed and recent methodological developments analyzed. Despite the conceptual prevalence of pharmacophore methods for scaffold hopping, a variety of computational approaches have been successfully applied. In recent years, scaffold hopping calculations are increasingly carried out at the level of scaffolds rather than compounds, and scaffold queries increasingly abstract from chemical structures. In addition, relationships between compounds, scaffolds, and biological activities are beginning to be globally explored, beyond individual applications. Going forward, computational scaffold hopping is thought to benefit from the consideration of new scaffold concepts and the development of methods capable of guiding search calculations toward scaffolds that are likely to represent potent compounds.
doi_str_mv 10.1021/acs.jmedchem.6b01437
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source MEDLINE; American Chemical Society Journals
subjects Animals
Antidiuretic Hormone Receptor Antagonists - chemistry
Biological Products - chemistry
Computer-Aided Design
Drug Design
Humans
Ligands
Molecular Structure
Pharmaceutical Preparations - chemistry
Protein Kinase Inhibitors - chemistry
title Recent Advances in Scaffold Hopping
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