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Development and Validation of a Pharmacophore‐Based QSAR Model for the Prediction of CNS Activity
Authors:Rafael Gozalbes Dr  Frédérique Barbosa Dr  Eric Nicolaï Dr  Dragos Horvath Dr  Nicolas Froloff Dr
Affiliation:1. Medicinal Chemistry and Molecular Modeling Department, CEREP, 19 avenue du Québec, 91951 Courtaboeuf Cedex (France);2. current address: Structural Biology Laboratory, Centro de Investigación Príncipe Felipe (CIPF), Avda. Autopista del Saler 16, 46012 Valencia (Spain), Fax: (+34)?96?328?97?01;3. current address: Molecular Modeling Department, Novexel, 102 avenue Gaston Roussel, 93230 Romainville (France);4. current address: Medicinal Chemistry Department, Sanofi–Aventis R&D, 10 rue des Carrières, 92500 Rueil‐Malmaison (France);5. current address: Laboratoire d'Infochimie, UMR?7177 CNRS, Université Louis Pasteur, 4 rue Blaise Pascal, 67000 Strasbourg (France)
Abstract:A QSAR model for the prediction of CNS activity was developed and validated based on data from an in‐house database of “drug‐like” compounds. The model has demonstrated its applicability for novel chemical structures and its usefulness for the design of CNS‐focused compound libraries.
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