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DATABASE & IN SILICO TOOLS PORTAL |
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This portal collects databases and in silico prediction tools in support of chemical and assay data storage for drug development, pharmacological assessments, and toxicity predictions of chemicals. Based on the chemical structure of a compound these systems provide a range of machine learning-based predictions for absorption, distribution, metabolism, excretion, and toxicity properties. Database systems are access controlled, in silico tools are enabled for public access.
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Chemoinformatics The Chemoinformatics System is designed around a core set of informatics capabilities that provide a platform for capturing and manipulating project-specific data |
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ToxPanel ToxPanel is a web-based platform to predict liver and kidney injury phenotypes from toxicant-exposed microarrays or next generation sequencing data |
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ultra-HTS ultra-High Throughput Screening (uHTS) collates countermeasure screening data based on the Molecular Libraries Small Molecule Repository (MLSMR) |
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ToxProfiler ToxProfiler is a web-based platform that predicts the potential toxic liability of a compound against 64 toxicity targets, providing an in silico safety screen for chemicals |
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INATS The Improved Nerve Agent Treatment System (INATS) Database stores assay screens of chemicals assessed for their potential to reverse the effects of nerve agents |
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ADMET The vNN-ADMET webserver is an online platform to predict absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties from chemical structures |