【摘要】 目的　确定药物分子结构与药物的生物利用度之间的关联关系 ,以得到一种能够对药物的生物利用度进行定量预测的模型 ,对药物的生物利用度进行预测。方法　计算药物分子的理化、量化参数 ,并用神经网络对药物分子的理化、量化参数与药物的生物利用度进行关联。结果　利用得到的关联关系预测了药物的生物利用度 ,预测结果令人满意。结论　根据所用的方法 ,利用药物分子的理化、量化参数可预测药物的生物利用度更多还原

【Abstract】 OBJECTIVE To ascertain the quantitative strueture-pharmacokinetic relationship (QSPR) model between the structure of drugs and their bioavailabilities, and to predict the bioavailabilities of drugs.METHODS The neural network were used to connect quantum chemical and physics chemical parameters of drugs with drug bioavailability. RESULTS The QSPR model was obtained and was used to predict the bioavailability of drug. The predicting results are satisfactory. CONCLUSION QSPR was built up to predict the bioavailability of drug.更多还原