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Method for Systematic Assessment of Chemical Changes in Molecular Scaffolds with Conserved Topology and Application

Ye Hu1, Bijun Zhang1, Jürgen Bajorath2

  • 1Department of Life Science Informatics, Bonn-Aachen International Center for Information Technology, Rheinische Friedrich-Wilhelms-Universität Bonn, Dahlmannstr. 2, 53113 Bonn (Germany) tel: +49-228-2699-306; fax: +49-228-2699-341.

Molecular Informatics
|August 5, 2016
PubMed

Keywords:
Activity profiles.Chemical transformationsHierarchical structural relationshipsMolecular topologyScaffoldsStructure-activity relationships

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