Scaffold Hopping by "Fuzzy" Pharmacophores and its Application to RNA Targets

Don't look sharp, look fuzzy. A technique for “fuzzy” pharmacophore screening is presented. Two prospective applications with RNA targets were performed: virtual screening for inhibitors of the Tat‐TAR RNA interaction and in vitro protein expression. The hits contain alternative scaffolds and w...

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Bibliographic Details
Published in:Chembiochem : a European journal of chemical biology 2007-11, Vol.8 (16), p.1932-1936
Main Authors: Tanrikulu, Yusuf, Nietert, Manuel, Scheffer, Ute, Proschak, Ewgenij, Grabowski, Kristina, Schneider, Petra, Weidlich, Markus, Karas, Michael, Göbel, Michael, Schneider, Gisbert
Format: Article
Language:English
Subjects:
Acepromazine - chemistry
Acepromazine - pharmacology
Anti-HIV Agents - chemistry
Anti-HIV Agents - pharmacology
Binding Sites
cheminformatics
Computational Biology - methods
Drug Design
Fluorescence Resonance Energy Transfer
Ligands
modeling
Models, Molecular
Molecular Structure
pharmacophores
ribosomal A site
RNA, Viral - chemistry
RNA, Viral - drug effects
Software
Stereoisomerism
Structure-Activity Relationship
tat Gene Products, Human Immunodeficiency Virus - antagonists & inhibitors
tat Gene Products, Human Immunodeficiency Virus - chemistry
virtual screening
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Summary:Don't look sharp, look fuzzy. A technique for “fuzzy” pharmacophore screening is presented. Two prospective applications with RNA targets were performed: virtual screening for inhibitors of the Tat‐TAR RNA interaction and in vitro protein expression. The hits contain alternative scaffolds and were found through a fuzzy pharmacophore model (see figure) of ligand binding poses.
ISSN:1439-4227
1439-7633
DOI:10.1002/cbic.200700195