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
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