@article{dd8dab6263604bd593ac6a547b64f5ca,
title = "Filtering out low-affinity bitropic ligands for dopamine receptors based on ligand conformation",
abstract = "We investigated the correlation between the conformations of a set of published 90 bitopic compounds on their affinity for two subtypes of the human dopamine receptor, D2R and D3R. Using molecular dynamics simulations, we showed that the compounds with large populations of compact conformation in the free solution are weak binders to both subtypes of the receptor. Our study provides a computational approach to quickly filter out low-affinity dopamine receptor ligands before their costly chemical synthesis.",
keywords = "Bitopic ligands, dopamine receptor, molecular dynamics simulations",
author = "Hayatshahi, {Hamed S.} and Jin Liu",
note = "Funding Information: We acknowledge Prof. Robert R. Luedtke for collaborating in this project and Maryam Allahdad for her contribution in generating the supporting material, and also Duen-Shian Wang for his contribution in running some analyses. We also appreciate the computational time and facilities provided by High Performance Center at the University of North Texas (UNT HPC). Jin Liu is partially supported by National Heart, Lung, and Blood Institute of the National Institutes of Health under award number R15HL147265. Publisher Copyright: Copyright {\textcopyright} 2020 American Chemical Society.",
year = "2020",
month = sep,
day = "2",
doi = "10.1021/acschemneuro.0c00263",
language = "English",
volume = "11",
pages = "2523--2527",
journal = "ACS Chemical Neuroscience",
issn = "1948-7193",
publisher = "American Chemical Society",
number = "17",
}