[Study on the structure-activity relationships of retinoids. II. 3D-QSAR of retinoids and receptor interaction].
Precise prediction of the binding constant of ligand to receptor is an important aspect of structure-based drug design. Almost all methods including de novo design and 3D database search are over concentrated on structure generation rather than quantitative evaluation of the binding properties of the newly produced molecule. Using epididymal retinoic acid binding protein (ERABP) as a model, we simulated the interaction between retinoids and their receptor with DOCK program and obtained an equation for predicting the binding constants. According to the docking conformers of the ligands, CoMFA was also used to deduce a pharmacophoric model of this series of compound.
Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050.
M M
MM
Wang
N
N
Huang
G Z
GZ
Yang
Z R
ZR
Guo
D018168:Receptors, Retinoic Acid / Q000737:chemistry*; D012176:Retinoids / Q000737:chemistry* / Q000378:metabolism; D013329:Structure-Activity Relationship
D018168:Receptors, Retinoic Acid; D012176:Retinoids