论文部分内容阅读
Holographic QSAR model is constructed to predict relative binding affinities of estradiol derivatives with lamb uterine estrogen receptor. The method does not require the generation of three-dimensional structure of the compounds. The factors that influence the quality of QSAR model are discussed. The result indicates that the model has good predictability and yields a high q2LOO value of 0.897. Compared to other QSAR methods, the HQSAR technique is suitable for use in screening large database of chemicals.