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 t...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.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.29837180)the“863”Program(Grant No.2001AA646010-4)the core university program of Japan Society for Promotion of Science.
文摘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.
