title: Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks.
abstract: The concept of chemical space is of fundamental relevance for medicinal chemistry and chemical informatics. Multidimensional chemical space representations are coordinate-based. Chemical space networks (CSNs) have been introduced as a coordinate-free representation.
  
  
  
  A computational approach is presented for the transformation of multidimensional chemical space into CSNs. The design of transformation CSNs (TRANS-CSNs) is based upon a similarity function that directly reflects distance relationships in original multidimensional space.
  
  
  
  TRANS-CSNs provide an immediate visualization of coordinate-based chemical space and do not require the use of dimensionality reduction techniques. At low network density, TRANS-CSNs are readily interpretable and make it possible to evaluate structure-activity relationship information originating from multidimensional chemical space.
authors: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
authors: Antonio
authors: A
authors: de la Vega de León
authors: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
authors: Jürgen
authors: J
authors: Bajorath
mesh_terms: D002626:Chemistry, Pharmaceutical; D017076:Computer-Aided Design; D015195:Drug Design; D006801:Humans; D013329:Structure-Activity Relationship
keywords: SAR information; chemical space; chemical space networks; chemical space transformation; coordinate-based representation; distance relationships; molecular similarity; visualization