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Creating a valid in silico Dopamine D2-receptor model for small molecular docking studies
* 1 , 2 , 2 , 1 , 2
1  Pharmaceutical Chemistry I, PharmaCenter Bonn, University of Bonn
2  Structural, Computational and Chemical Biology, CNC - Center for Neuroscience and Cell Biology, University of Coimbra


Due to the clinical importance of the Dopamine D2-receptor (D2R) in several brain dysfunctions, the utilization of in silico models for drug development is a growing field of investigation. We provided a transparent and reproducible pipeline for creating a valid D2R model for small molecular docking studies. Furthermore, we suggested a binding pocket for the endogenous ligand of D2R, which was attained upon careful consideration of the available experimental data. Molecular docking studies with Dopamine, Quinpirole and Raclopride allowed also a better understanding of the binding pocket characteristics.