Atomic interaction field to QSAR studies for thyroid hormone receptor ligands
Zhiliang Li · 2008
A newly developed three-dimensional holographic vector of atomic interaction field(3D-HoVAIF) was used to describe the chemical structure of Thyroid receptors ligands with activity.After the structural characterization,the descriptors obtained were screened by stepwise multiple regression(SMR),and the correlation coefficients and crossvalidated correlation coefficients were obtained,R2=0.767,Q2=0.625(TRα),R2=0.734,Q2=0.61(TRβ).These results showed that the model had favorable stability and good prediction capability and the 3D-HoVAIF was applicable to the molecular structural characterization and biological activity prediction,suggesting that the models could be useful in the design of novel potential TR ligands.