TY - JOUR
AU - Kagechika, Hiroyuki
AB - Understanding and identifying the receptor subtype selectivity of a ligand is an important issue in the field of drug discovery. Using a combination of classical molecular mechanics and quantum mechanical calculations, this report assesses the receptor subtype selectivity for the human retinoid X receptor (hRXR) and retinoic acid receptor (hRAR) ligand‐binding domains (LBDs) complexed with retinoid ligands. The calculated energies show good correlation with the experimentally reported binding affinities. The technique proposed here is a promising method as it reveals the origin of the receptor subtype selectivity of selective ligands.
TI - Identifying the receptor subtype selectivity of retinoid X and retinoic acid receptors via quantum mechanics
JF - Febs Open Bio
DO - 10.1002/2211-5463.12188
DA - 2017-03-01
UR - https://www.deepdyve.com/lp/wiley/identifying-the-receptor-subtype-selectivity-of-retinoid-x-and-blzkY5UlQc
SP - 391
EP - 396
VL - 7
IS - 3
DP - DeepDyve
ER -