Searching for Drug Scaffolds with 3D Pharmacophores and Neural Network Ensembles
Steffen Renner, Mirko Hechenberger, Tobias Noeske, Alexander Böcker, Claudia Jatzke, Michael Schmuker, Christopher G. Parsons, Tanja Weil, Gisbert Schneider · Angewandte Chemie International Edition · 2007
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.