Experimental Data Guided Docking of Small Molecules into Homology Models of Neurotransmitter Transporters
Docking of small molecules into proteins is a key process in structure-based drug design. It helps to derive binding hypotheses and is a standard tool for structure-based virtual screening. However, in case there are no high resolution structures of the protein of interest available, the results obtained require careful validation. In this chapter we present a workflow for experimental data guided docking of small molecules into protein homology models of neurotransmitter transporter.
Key wordsNeurotransmitter transporter GABA transporter Ligand docking Scoring function GAT1 SERT DAT
We gratefully acknowledge financial support provided by the Austrian Science Fund, grant F3502.
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