Searching for Drug Scaffolds with 3D Pharmacophores and Neural Network Ensembles

Searching for Drug Scaffolds with 3D Pharmacophores and Neural Network Ensembles

No longer lost in space: A virtual screening approach for the mapping of chemical space using supervised and unsupervised neural networks is presented. Novel scaffolds of allosteric antagonists for mGluR 5 were identified in regions of chemical space that were not covered by active molecules from th...

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Veröffentlicht in:Angewandte Chemie (International ed.) 2007-01, Vol.46 (28), p.5336-5339
Hauptverfasser: Renner, Steffen, Hechenberger, Mirko, Noeske, Tobias, Böcker, Alexander, Jatzke, Claudia, Schmuker, Michael, Parsons, Christopher G, Weil, Tanja, Schneider, Gisbert
Format: Artikel
Sprache:eng
Schlagworte:
Animals
computer chemistry
drug design
Humans
Molecular Structure
neural networks
Neural Networks (Computer)
Pharmaceutical Preparations - chemistry
Receptors, Glutamate - chemistry
Receptors, Glutamate - metabolism
selectivity
virtual screening
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Zusammenfassung:No longer lost in space: A virtual screening approach for the mapping of chemical space using supervised and unsupervised neural networks is presented. Novel scaffolds of allosteric antagonists for mGluR 5 were identified in regions of chemical space that were not covered by active molecules from the training set.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.200604125