Predicting biotransformation potential from molecular structure
Predicting biotransformation potential from molecular structure
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DOI：
10.1021/ci034078l
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发表时间：
2003-09-01
期刊：
影响因子：
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通讯作者：
Poroikov, V
中科院分区：
文献类型：
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作者：
Borodina, Y;Sadym, A;Poroikov, V
本文介绍了一个能预测多种化合物生物转化过程的程序PASS-BioTransfo。生物转化的特定类别由化学转化类型定义，并且可以另外包括参与转化的酶的名称。该方法的评价，分别采用从数据库代谢（MDL）和代谢（Aubrys）的生物转化。当使用来自代谢物的生物转化进行训练时，PASS-BioTransfo预测1927类生物转化; LOO交叉验证中估计的平均准确度约为88%。在使用来自代谢数据库的生物转化进行训练后，预测了178类生物转化，平均准确率约为85%。交叉预测的结果与几个训练和评估集的介绍和讨论。
The program PASS-BioTransfo is presented, which is capable of predicting many classes of biotransformation for chemical compounds. A particular class of biotransformation is defined by the chemical transformation type and may additionally include the name of the enzyme involved in a transformation. An evaluation of the approach is presented, using biotransformations taken from the databases Metabolite (MDL) and Metabolism (Accelrys), respectively. When trained with biotransformations from Metabolite, PASS-BioTransfo predicts 1927 classes of biotransformation; the average accuracy estimated in LOO cross-validation is about 88%. After training with the biotransformations from the Metabolism database, 178 classes of biotransformation are predicted with an average accuracy of about 85%. The results of cross-prediction with several training and evaluation sets are presented and discussed.