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Nicolas Renault, Xavier Laurent, Amaury Farce, Jamal El Bakali, Roxane Mansouri, Philippe Gervois, Régis Millet, Pierre Desreumaux, Christophe Furman and Philippe Chavatte Virtual Screening of CB2 Receptor Agonists from Bayesian Network and High-Throughput Docking: Structural Insights into Agonist-Modulated GPCR Features Chemical Biology & Drug Design 81

Version of Record online: 28 MAR 2013 | DOI: 10.1111/cbdd.12095

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From a naive Bayesian model highly predicting preferential 2D fingerprints for CB2 binding and a 3D model of the CB2 receptor suitable for the virtual binding of agonists, a sequential 2D/3D high-throughput virtual screening led to 12% hit rate with two novel full CB2 agonists.

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