QSAR Approach to Correlate TRPV1 Antagonist Activity for a Series of Heteroaromatic Urea

Quantitative structure-activity relationship (QSAR) studies have been performed on heterocyclic urea derivatives (n=86) as transient receptor potential vanilloid (TRPV1) antagonists. The whole data set was divided into a training set (81% of the dataset) and a test set (remaining 19%) randomly. Models with genetic function approximation (GFA) and partial least-squares (PLS) algorithms, developed from the training set were used to assess the predictive potential of the models using test set compounds. Obtained nonlinear and linear QSAR models were developed by using constitutional, chemical and topological descriptors, Num. Rings, Mol. Vol. and PHI to relate to TRPV1 antagonist activity.