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Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks

Antonio de la Vega de León1, Jürgen Bajorath1

  • 1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.

Future Medicinal Chemistry
|August 31, 2016
PubMed
Abstract

Keywords:
SAR informationchemical spacechemical space networkschemical space transformationcoordinate-based representationdistance relationshipsmolecular similarityvisualization

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