Flexible 3D pharmacophores as descriptors of dynamic biological space

Development of a pharmacophore hypothesis related to small-molecule activity is pivotal to chemical optimization of a series, since it defines features beneficial or detrimental to activity. Although crystal structures may provide detailed 3D interaction information for one molecule with its recepto...

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Veröffentlicht in:	Journal of molecular graphics & modelling Jg. 26; H. 3; S. 622 - 633
Hauptverfasser:	Nettles, James H., Jenkins, Jeremy L., Williams, Chris, Clark, Alex M., Bender, Andreas, Deng, Zhan, Davies, John W., Glick, Meir
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States Elsevier Inc 01.10.2007
Schlagworte:	3D descriptors Algorithms Biological space Chemical space Combinatorial Chemistry Techniques Databases, Factual Drug Design FEPOPS Imaging, Three-Dimensional - methods Ligands Pharmaceutical Preparations - chemistry Pharmacophore Quantitative Structure-Activity Relationship Virtual screening Virtual screening 3D descriptors Chemical space FEPOPS Biological space Pharmacophore
ISSN:	1093-3263, 1873-4243
Online-Zugang:	Volltext
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