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Creating a valid in silico Dopamine D2-receptor model for small molecular docking studies
Beatriz Bueschbell 1 , António Preto 2 , Carlos Barreto 2 , Anke Schiedel 1 , Irina Moreira 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

Published: 15 December 2017 by MDPI AG in MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition in MOL2NET 2017, International Conference on Multidisciplinary Sciences, 3rd edition session EJIBCE-01; Meeting of Young Researchers in Structural Computational Biology, UC, Coimbra, Portugal, 2017
MDPI AG, 10.3390/mol2net-03-05088
Abstract:

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.

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