首页> 外文期刊>European Journal of Medicinal Chemistry: Chimie Therapeutique >Prediction of milk/plasma concentration ratios of drugs and environmental pollutants.
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Prediction of milk/plasma concentration ratios of drugs and environmental pollutants.

机译:预测药物和环境污染物的牛奶/血浆浓度比。

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摘要

A large database of milk/plasma ratios, M/P, for 179 drugs and hydrophobic environmental pollutants has been constructed from literature data. Application of linear analyses shows that drugs preferentially partition into the aqueous and the protein phases of milk, but that the pollutants partition into the fat phase. No useful linear equation could be obtained for the entire 179 compound data set, but an artificial neural network with only five Abraham descriptors as input resulted in errors in log(1+M/P) of only 0.0574, 0.116 and 0.093 log units for a training set of 135 compounds, an internal test set of 22 compounds and an external test set of 22 compounds respectively. These errors correspond to 0.203, 0.193 and 0.334 log units respectively when transformed into errors in log(M/P).
机译:根据文献数据,已经建立了179种药物和疏水性环境污染物的大型牛奶/血浆比率M / P数据库。线性分析的应用表明,药物优先分配到牛奶的水相和蛋白质相中,而污染物优先分配到脂肪相中。对于整个179个化合物数据集都无法获得有用的线性方程式,但是仅输入五个亚伯拉罕描述符的人工神经网络导致a的log(1 + M / P)误差仅为0.0574、0.116和0.093 log分别包含135种化合物的训练集,22种化合物的内部测试集和22种化合物的外部测试集。当转换为log(M / P)时,这些误差分别对应于0.203、0.193和0.334对数单位。

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