Development and validation of an average mammalian estrogen receptor-based QSAR model.

Development and evaluation of quantitative structure activity relationships (QSARs) for predicting estrogen receptor binding from chemical structure requires reliable algorithms for three-dimensional (3D) QSAR analysis and establishment of structurally diverse training sets of chemicals whose modes of action and measures of potency are well defined. One approach to selecting an appropriate training set is to minimize the biological variability in the model development, by using structurally restricted data sets. A second approach is to extend the structural diversity of chemicals at the cost of increased variability of biological assays.