Name
Abstract | ||
|---|---|---|
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. |
Year | DOI | Venue |
|---|---|---|
2003 | 10.1021/ci034078l | JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES |
Keywords | DocType | Volume |
molecular structure | Journal | 43 |
Issue | ISSN | Citations |
5 | 0095-2338 | 4 |
PageRank | References | Authors |
0.52 | 6 | 6 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Y V Borodina | 1 | 63 | 7.75 |
| A. Sadym | 2 | 4 | 0.52 |
| Dmitrii Filimonov | 3 | 6 | 0.91 |
| V. Blinova | 4 | 6 | 0.91 |
| Alexander V. Dmitriev | 5 | 6 | 0.91 |
| Vladimir Poroikov | 6 | 128 | 17.98 |