System and method for prediction of drug metabolism, toxicity, mode of action, and side effects of novel small molecule compounds
First Claim
1. A system for predicting the interaction between a chemical compound and a biological organism, the system comprising:
- a first means for predicting one or more first level metabolites of the chemical compound in the biological organism;
a second means for predicting the interaction of the chemical compound and the first level metabolites with the biological organism; and
a means for visualizing the interaction of the chemical compound, the first level metabolites, and the biological organism.
3 Assignments
0 Petitions
Accused Products
Abstract
A system is provided for the prediction of human drug metabolism and toxicity of novel compounds. The system enables the visualization of pre-clinical and clinical high-throughput data in the context of a complete biological organism. Substructure and similarity structure searches can be performed using the underlying databases of xenobiotics, active ligands, and endobiotics. The system also has an analytical component for the parsing, integration, and network analysis of genomics, proteomics, and metabolomics high-throughput data. From this information, the system further generates networks around proteins, genes and compounds to assess toxicity and drug-drug interactions.
12 Citations
63 Claims
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1. A system for predicting the interaction between a chemical compound and a biological organism, the system comprising:
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a first means for predicting one or more first level metabolites of the chemical compound in the biological organism;
a second means for predicting the interaction of the chemical compound and the first level metabolites with the biological organism; and
a means for visualizing the interaction of the chemical compound, the first level metabolites, and the biological organism. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21)
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22. A method for predicting the interaction between a chemical compound and a biological organism, the method comprising of the steps of:
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a) predicting one or more first level metabolites of the chemical compound in the biological organism;
b) predicting the interaction of the chemical compound and the first level metabolites with the biological organism; and
c) visualizing the interaction of the chemical compound, the first level metabolites, and the biological organism. - View Dependent Claims (23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42)
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43. A computer means for predicting the interaction between a chemical compound and a biological organism, the computer means comprising:
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a first means for predicting one or more first level metabolites of the chemical compound in the biological organism;
a second means for predicting the interaction of the chemical compound and the first level metabolites with the biological organism; and
a means for visualizing the interaction of the chemical compound, the first level metabolites, and the biological organism. - View Dependent Claims (44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63)
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Specification