Performance of virtual screening against GPCR homology models: Impact of template selection and treatment of binding site plasticity

Mariama Jaiteh, Ismael Rodríguez-Espigares, Jana Selent & Jens Carlsson
Rational drug design for G protein-coupled receptors (GPCRs) is limited by the small number of available atomic resolution structures. We assessed the use of homology modeling to predict the structures of two therapeutically relevant GPCRs and strategies to improve the performance of virtual screening against modeled binding sites. Homology models of the D2 dopamine (D2R) and serotonin 5-HT2A receptors (5-HT2AR) were generated based on crystal structures of 16 different GPCRs. Comparison of the homology models...
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