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Опубликовано 2003-02-22 Опубликовано на SciPeople2009-11-29 09:50:54 ЖурналJournal of Chemical Informrmation and Computer Sciences

Predicting biotransformation potential from molecular structure
Borodina Yu., Sadym A., Filimonov D., Blinova V., Dmitriev A., Poroikov V. / Vladimir Poroikov
Journal of Chemical Informrmation and Computer Sciences, 2003, 43 (5), 1636-1646.
Аннотация 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, PASSBioTransfo 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.
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