Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure-based modeling methods.

ABSTRACT: The thyroid hormone receptor (THR) is an important member of the nuclear receptor family that can be activated by endocrine disrupting chemicals (EDC). Quantitative Structure-Activity Relationship (QSAR) models have been developed to facilitate the prioritization of THR-mediated EDC for the experimental validation. The largest database of binding affinities available at the time of the study for ligand binding domain (LBD) of THRβ was assembled to generate both continuous and classification QSAR models with an external accuracy of R(2)=0.55 and CCR=0.76, respectively. In addition, for the first time a QSAR model was developed to predict binding affinities of antagonists inhibiting the interaction of coactivators with the AF-2 domain of THRβ (R(2)=0.70). Furthermore, molecular docking studi

SUBMITTER: Politi R 

PROVIDER: S-EPMC4814443 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature