SYSTEM AND METHOD FOR PREDICTION OF DRUG METABOLISM, TOXICITY, MODE OF ACTION, AND SIDE EFFECTS OF NOVEL SMALL MOLECULE COMPOUNDS

摘要

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.