In silico prediction of xenobiotic metabolism in humans
Conference
·
OSTI ID:991265
- Los Alamos National Laboratory
Xenobiotic metabolism in humans is catalyzed by a few enzymes with broad substrate specificities, which provide the overall broad chemical specificity for nearly all xenobiotics that humans encounter. Xenobiotic metabolism are classified into functional group biotransformations. Based on bona fide reactions and negative examples for each reaction class, support vector machine (SVM) classifiers are built. The input to SVM is a set of atomic and molecular features to define the electrostatic, steric, energetic, geometrical and topological environment of the atoms in the reaction center under the molecule. Results show that the overall sensitivity and specificity of classifiers is around 87%.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 991265
- Report Number(s):
- LA-UR-09-04848; LA-UR-09-4848; TRN: US201021%%143
- Resource Relation:
- Conference: 3rd Q-Bio Conference ; August 5, 2009 ; Santa Fe, NM
- Country of Publication:
- United States
- Language:
- English
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