ChemSpaceShuttle: A tool for data mining in drug discovery by classification, projection, and 3D visualization

The ChemSpaceShuttle toolbox provides a graphical interface allowing for ligand‐based design of focused compound libraries by means of linear and non‐linear projection techniques and clustering algorithms. The software implements a non‐linear encoder network and non‐linear partial least squares for...

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Veröffentlicht in:	QSAR & combinatorial science 2003-07, Vol.22 (5), p.549-559
Hauptverfasser:	Givehchi, Alireza, Dietrich, Axel, Wrede, Paul, Schneider, Gisbert
Format:	Artikel
Sprache:	eng
Schlagworte:	Drug discovery / Library design / Neural network / Self-organizing map / Principal component
Online-Zugang:	Volltext
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