2D QSAR studies on thyroid hormone receptor ligands

2D QSAR studies were carried out for a series of 55 ligands for the Thyroid receptors, TRα and TRβ. Significant cross-validated correlation coefficients (q2 = 0.781 (TRα) and 0.693 (TRβ)) were obtained. The models’ predictive abilities were proved more valuable than the classical 2D-QSAR, and were further investigated by means of an external test set of 13 compounds. The predicted values are in good agreement with experimental values, suggesting that the models could be useful in the design of novel, more potent TR ligands. Contribution map analysis identified a number of positions that are promising for the development of receptor isoform specific ligands.

In our studies SYBYL 7.2 was used to obtain predictive HQSAR models for TRα (q2 = 0.78) and TRβ (q2 = 0.69) which proved more valuable than the classical 2D-QSAR. Contribution map analysis identified a number of positions that could be useful to the development of receptor isoform specific ligands.Figure optionsDownload as PowerPoint slide